MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00702572

Type: Ionized
Formula: C₁₂H₁₃ClNO₃-

SMILES:

Clc1cc(ccc1)CCNC(=O)CCC(=O)[O-]

InChI:

InChI=1/C12H14ClNO3/c13-10-3-1-2-9(8-10)6-7-14-11(15)4-5-12(16)17/h1-3,8H,4-7H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1066 kcal/mol

Physical Properties
Molecular Weight: 254.693 g/mol	logS: -2.3469	SlogP: 0.52877	Reactive groups: 0

Topological Properties
Globularity: 0.0509329	Sterimol/B1: 2.45339	Sterimol/B2: 3.12211	Sterimol/B3: 3.51341
Sterimol/B4: 5.94944	Sterimol/L: 16.6838

Surface and Volume Properties
Accessible surface: 491.48	Positive charged surface: 253.476	Negative charged surface: 238.004	Volume: 233.375
Hydrophobic surface: 338.997	Hydrophilic surface: 152.483

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:

MMs00702571
CHEMBRIDGE-ZINC02114857