MMsINC Database Search


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MMsINC code: MMs00786917

Type: Ionized
Formula: C₁₄H₁₅ClNO₃-

SMILES:

Clc1ccccc1NC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C14H16ClNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)/p-1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9652 kcal/mol

Physical Properties
Molecular Weight: 280.731 g/mol	logS: -3.67333	SlogP: 1.8348	Reactive groups: 0

Topological Properties
Globularity: 0.155647	Sterimol/B1: 2.32191	Sterimol/B2: 3.89003	Sterimol/B3: 4.86796
Sterimol/B4: 5.52245	Sterimol/L: 13.4526

Surface and Volume Properties
Accessible surface: 482.027	Positive charged surface: 257.539	Negative charged surface: 224.488	Volume: 255.375
Hydrophobic surface: 391.043	Hydrophilic surface: 90.984

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

search links for this molecule:

Parent related molecule:

MMs00786916
CHEMBRIDGE-ZINC04795513