MMsINC Database Search


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MMsINC code: MMs00716323

Type: Ionized
Formula: C₁₂H₁₁ClNO₃-

SMILES:

Clc1cc(ccc1)CCNC(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C12H12ClNO3/c13-10-3-1-2-9(8-10)6-7-14-11(15)4-5-12(16)17/h1-5,8H,6-7H2,(H,14,15)(H,16,17)/p-1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5481 kcal/mol

Physical Properties
Molecular Weight: 252.677 g/mol	logS: -3.08888	SlogP: 0.30477	Reactive groups: 0

Topological Properties
Globularity: 0.0531593	Sterimol/B1: 2.44558	Sterimol/B2: 3.31181	Sterimol/B3: 3.3901
Sterimol/B4: 5.90706	Sterimol/L: 16.6023

Surface and Volume Properties
Accessible surface: 485.184	Positive charged surface: 217.538	Negative charged surface: 267.646	Volume: 227.375
Hydrophobic surface: 315.072	Hydrophilic surface: 170.112

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

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

search links for this molecule:

Parent related molecule:

MMs00716322
CHEMBRIDGE-ZINC02774213