MMsINC Database Search


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MMsINC code: MMs00483783

Type: Ionized
Formula: C₁₇H₂₄NO₅-

SMILES:

O(Cc1ccccc1)C(C(N(C(OC(C)(C)C)=O)C)C(=O)[O-])C

InChI:

InChI=1/C17H25NO5/c1-12(22-11-13-9-7-6-8-10-13)14(15(19)20)18(5)16(21)23-17(2,3)4/h6-10,12,14H,11H2,1-5H3,(H,19,20)/p-1/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3187 kcal/mol

Physical Properties
Molecular Weight: 322.381 g/mol	logS: -3.20961	SlogP: 1.8435	Reactive groups: 0

Topological Properties
Globularity: 0.117913	Sterimol/B1: 2.25268	Sterimol/B2: 2.78835	Sterimol/B3: 6.6727
Sterimol/B4: 6.85259	Sterimol/L: 15.917

Surface and Volume Properties
Accessible surface: 584.434	Positive charged surface: 359.515	Negative charged surface: 224.919	Volume: 324.125
Hydrophobic surface: 430.804	Hydrophilic surface: 153.63

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

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:

MMs00483782
BACHEM-ZINC02560007