MMsINC Database Search


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MMsINC code: MMs03752613

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)NC1CCCCC1O

InChI:

InChI=1/C13H16ClNO2/c14-10-7-5-9(6-8-10)13(17)15-11-3-1-2-4-12(11)16/h5-8,11-12,16H,1-4H2,(H,15,17)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5064 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -3.01868	SlogP: 2.3733	Reactive groups: 0

Topological Properties
Globularity: 0.142799	Sterimol/B1: 2.77023	Sterimol/B2: 3.97703	Sterimol/B3: 4.28311
Sterimol/B4: 5.25603	Sterimol/L: 13.9259

Surface and Volume Properties
Accessible surface: 460.917	Positive charged surface: 258.003	Negative charged surface: 202.914	Volume: 236.25
Hydrophobic surface: 386.249	Hydrophilic surface: 74.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.