MMsINC Database Search


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MMsINC code: MMs02549741

Type: Ionized
Formula: C₁₂H₁₃ClNO₂-

SMILES:

Clc1ccc(cc1N1CCCCC1)C(=O)[O-]

InChI:

InChI=1/C12H14ClNO2/c13-10-5-4-9(12(15)16)8-11(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8832 kcal/mol

Physical Properties
Molecular Weight: 238.694 g/mol	logS: -3.03058	SlogP: 1.6938	Reactive groups: 0

Topological Properties
Globularity: 0.101687	Sterimol/B1: 3.1262	Sterimol/B2: 3.81001	Sterimol/B3: 3.99265
Sterimol/B4: 5.3238	Sterimol/L: 13.0435

Surface and Volume Properties
Accessible surface: 429.487	Positive charged surface: 243.779	Negative charged surface: 185.708	Volume: 222
Hydrophobic surface: 328.414	Hydrophilic surface: 101.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02549740
OAKWOOD-ZINC04245089