MMsINC Database Search


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MMsINC code: MMs02579385

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)C=1Oc2cc(C)c(cc2/C(=N\O)/C=1)C

InChI:

InChI=1/C17H14ClNO2/c1-10-7-14-15(19-20)9-16(21-17(14)8-11(10)2)12-3-5-13(18)6-4-12/h3-9,20H,1-2H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8765 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -6.04584	SlogP: 4.56864	Reactive groups: 0

Topological Properties
Globularity: 0.0110037	Sterimol/B1: 2.12965	Sterimol/B2: 2.74579	Sterimol/B3: 5.11361
Sterimol/B4: 5.97005	Sterimol/L: 16.1081

Surface and Volume Properties
Accessible surface: 529.084	Positive charged surface: 263.31	Negative charged surface: 265.775	Volume: 278.75
Hydrophobic surface: 449.962	Hydrophilic surface: 79.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.