MMsINC Database Search


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

MMsINC code: MMs02239934

Type: Neutral
Formula: C₁₅H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)-c1n2c(CCC2)c(CO)c1CO

InChI:

InChI=1/C15H16ClNO2/c16-11-5-3-10(4-6-11)15-13(9-19)12(8-18)14-2-1-7-17(14)15/h3-6,18-19H,1-2,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6797 kcal/mol

Physical Properties
Molecular Weight: 277.751 g/mol	logS: -2.93218	SlogP: 3.53847	Reactive groups: 0

Topological Properties
Globularity: 0.0853524	Sterimol/B1: 2.54691	Sterimol/B2: 3.54233	Sterimol/B3: 4.54298
Sterimol/B4: 6.10348	Sterimol/L: 13.7201

Surface and Volume Properties
Accessible surface: 498.203	Positive charged surface: 317.201	Negative charged surface: 181.002	Volume: 261.75
Hydrophobic surface: 375.229	Hydrophilic surface: 122.974

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.