MMsINC Database Search


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MMsINC code: MMs03055021

Type: Neutral
Formula: C₁₆H₁₆ClNO

SMILES:

Clc1cc(ccc1OC)C1Nc2c(C1)cc(cc2)C

InChI:

InChI=1/C16H16ClNO/c1-10-3-5-14-12(7-10)9-15(18-14)11-4-6-16(19-2)13(17)8-11/h3-8,15,18H,9H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3177 kcal/mol

Physical Properties
Molecular Weight: 273.763 g/mol	logS: -4.3917	SlogP: 4.46179	Reactive groups: 0

Topological Properties
Globularity: 0.0894019	Sterimol/B1: 2.18808	Sterimol/B2: 4.34159	Sterimol/B3: 4.90412
Sterimol/B4: 5.22735	Sterimol/L: 16.2215

Surface and Volume Properties
Accessible surface: 513.18	Positive charged surface: 315.569	Negative charged surface: 197.612	Volume: 264.375
Hydrophobic surface: 483.239	Hydrophilic surface: 29.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.