MMsINC Database Search


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MMsINC code: MMs02864848

Type: Ionized
Formula: C₉H₉ClNO₂-

SMILES:

Clc1cc(ccc1)C(N)(C(=O)[O-])C

InChI:

InChI=1/C9H10ClNO2/c1-9(11,8(12)13)6-3-2-4-7(10)5-6/h2-5H,11H2,1H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7341 kcal/mol

Physical Properties
Molecular Weight: 198.629 g/mol	logS: -2.36759	SlogP: 0.5753	Reactive groups: 0

Topological Properties
Globularity: 0.129975	Sterimol/B1: 3.24377	Sterimol/B2: 3.44186	Sterimol/B3: 3.9926
Sterimol/B4: 5.27891	Sterimol/L: 10.1668

Surface and Volume Properties
Accessible surface: 370.108	Positive charged surface: 154.302	Negative charged surface: 215.806	Volume: 176.5
Hydrophobic surface: 239.215	Hydrophilic surface: 130.893

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:

MMs02864847
PUBCHEM-ZINC02046045