MMsINC Database Search


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MMsINC code: MMs02145452

Type: Neutral
Formula: C₁₇H₁₄ClNO

SMILES:

Clc1cc(C)c(Oc2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C17H14ClNO/c1-11-9-13(18)7-8-16(11)20-17-10-12(2)19-15-6-4-3-5-14(15)17/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8543 kcal/mol

Physical Properties
Molecular Weight: 283.758 g/mol	logS: -4.96428	SlogP: 5.29734	Reactive groups: 0

Topological Properties
Globularity: 0.154365	Sterimol/B1: 2.25104	Sterimol/B2: 3.52075	Sterimol/B3: 6.11643
Sterimol/B4: 6.55683	Sterimol/L: 15.2983

Surface and Volume Properties
Accessible surface: 510.756	Positive charged surface: 262.853	Negative charged surface: 243.601	Volume: 271.75
Hydrophobic surface: 492.908	Hydrophilic surface: 17.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.