MMsINC Database Search


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MMsINC code: MMs02176063

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)Cc1c2c(cnc1)c(O)c(OC)cc2

InChI:

InChI=1/C17H14ClNO2/c1-21-16-7-6-14-12(9-19-10-15(14)17(16)20)8-11-2-4-13(18)5-3-11/h2-7,9-10,20H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0535 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.23027	SlogP: 4.19317	Reactive groups: 0

Topological Properties
Globularity: 0.103241	Sterimol/B1: 2.66977	Sterimol/B2: 3.7981	Sterimol/B3: 4.12311
Sterimol/B4: 7.40168	Sterimol/L: 13.9595

Surface and Volume Properties
Accessible surface: 512.609	Positive charged surface: 309.484	Negative charged surface: 192.868	Volume: 276
Hydrophobic surface: 445.82	Hydrophilic surface: 66.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.