MMsINC Database Search


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MMsINC code: MMs03067584

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(N1CCCC1C(O)=O)C

InChI:

InChI=1/C13H16ClNO2/c1-9(10-4-6-11(14)7-5-10)15-8-2-3-12(15)13(16)17/h4-7,9,12H,2-3,8H2,1H3,(H,16,17)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.262 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -2.86605	SlogP: 3.0455	Reactive groups: 0

Topological Properties
Globularity: 0.159067	Sterimol/B1: 2.18614	Sterimol/B2: 3.58514	Sterimol/B3: 3.95081
Sterimol/B4: 6.724	Sterimol/L: 13.6842

Surface and Volume Properties
Accessible surface: 451.123	Positive charged surface: 262.376	Negative charged surface: 188.747	Volume: 238.5
Hydrophobic surface: 361.703	Hydrophilic surface: 89.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.