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OAKWOOD-ZINC02529026

MMsINC code: MMs02544828

Type: Ionized
Formula: C₂₁H₂₄NO₅-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(NC(OC(C)(C)C)=O)CC(=O)[O-]

InChI:

InChI=1/C21H25NO5/c1-21(2,3)27-20(25)22-18(13-19(23)24)16-9-11-17(12-10-16)26-14-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8991 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.425 g/mol	logS: -4.54595	SlogP: 3.3333	Reactive groups: 0

Topological Properties
Globularity: 0.0547378	Sterimol/B1: 2.48302	Sterimol/B2: 3.53639	Sterimol/B3: 4.93622
Sterimol/B4: 8.83023	Sterimol/L: 18.6599

Surface and Volume Properties
Accessible surface: 681.082	Positive charged surface: 413.355	Negative charged surface: 267.727	Volume: 364.375
Hydrophobic surface: 513.304	Hydrophilic surface: 167.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02544827
OAKWOOD-ZINC02529026