MMsINC Database Search


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MMsINC code: MMs00328900

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)CN1CCCC1C(O)=O

InChI:

InChI=1/C12H14ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6102 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.53884	SlogP: 2.6554	Reactive groups: 0

Topological Properties
Globularity: 0.0987642	Sterimol/B1: 2.83576	Sterimol/B2: 3.12607	Sterimol/B3: 3.62288
Sterimol/B4: 5.75973	Sterimol/L: 13.5029

Surface and Volume Properties
Accessible surface: 442.509	Positive charged surface: 252.791	Negative charged surface: 189.717	Volume: 221.5
Hydrophobic surface: 350.353	Hydrophilic surface: 92.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.