MMsINC Database Search


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MMsINC code: MMs02549740

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7006 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.77013	SlogP: 3.0285	Reactive groups: 0

Topological Properties
Globularity: 0.125711	Sterimol/B1: 3.58096	Sterimol/B2: 3.65939	Sterimol/B3: 4.49132
Sterimol/B4: 5.32142	Sterimol/L: 12.697

Surface and Volume Properties
Accessible surface: 436.878	Positive charged surface: 267.723	Negative charged surface: 169.156	Volume: 221.125
Hydrophobic surface: 332.752	Hydrophilic surface: 104.126

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

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Ions/Tautomers related molecules

MMs02549741
OAKWOOD-ZINC04245089