MMsINC Database Search


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MMsINC code: MMs02815834

Type: Neutral
Formula: C₁₇H₁₄ClNO

SMILES:

Clc1cc(-n2c(ccc2C)-c2ccccc2)c(O)cc1

InChI:

InChI=1/C17H14ClNO/c1-12-7-9-15(13-5-3-2-4-6-13)19(12)16-11-14(18)8-10-17(16)20/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3416 kcal/mol

Physical Properties
Molecular Weight: 283.758 g/mol	logS: -4.62688	SlogP: 4.81172	Reactive groups: 0

Topological Properties
Globularity: 0.173712	Sterimol/B1: 3.69911	Sterimol/B2: 4.2936	Sterimol/B3: 4.5134
Sterimol/B4: 7.53149	Sterimol/L: 11.684

Surface and Volume Properties
Accessible surface: 491.98	Positive charged surface: 237.524	Negative charged surface: 254.456	Volume: 272.5
Hydrophobic surface: 449.377	Hydrophilic surface: 42.603

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

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Ions/Tautomers related molecules: no related molecules available.