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CHEMBRIDGE-ZINC02079173

MMsINC code: MMs00701681

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

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

InChI:

InChI=1/C20H23NO3/c1-2-3-7-15-10-12-17(13-11-15)19(22)21-18(20(23)24)14-16-8-5-4-6-9-16/h4-6,8-13,18H,2-3,7,14H2,1H3,(H,21,22)(H,23,24)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6651 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -5.63625	SlogP: 2.12014	Reactive groups: 0

Topological Properties
Globularity: 0.062262	Sterimol/B1: 3.69577	Sterimol/B2: 3.95957	Sterimol/B3: 5.18059
Sterimol/B4: 6.16506	Sterimol/L: 17.5479

Surface and Volume Properties
Accessible surface: 612.012	Positive charged surface: 364.324	Negative charged surface: 247.688	Volume: 333
Hydrophobic surface: 481.08	Hydrophilic surface: 130.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00701680
CHEMBRIDGE-ZINC02079173