MMsINC Database Search


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MMsINC code: MMs03285152

Type: Neutral
Formula: C₂₄H₁₇ClNO₂+

SMILES:

Clc1ccc(-[n+]2c(cc(cc2C(O)=O)-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H16ClNO2/c25-20-11-13-21(14-12-20)26-22(18-9-5-2-6-10-18)15-19(16-23(26)24(27)28)17-7-3-1-4-8-17/h1-16H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.545 kcal/mol

Physical Properties
Molecular Weight: 386.858 g/mol	logS: -7.49839	SlogP: 5.6489	Reactive groups: 0

Topological Properties
Globularity: 0.0510432	Sterimol/B1: 3.2692	Sterimol/B2: 3.75159	Sterimol/B3: 5.99516
Sterimol/B4: 6.1953	Sterimol/L: 17.3252

Surface and Volume Properties
Accessible surface: 608.498	Positive charged surface: 285.512	Negative charged surface: 310.112	Volume: 361.75
Hydrophobic surface: 529.694	Hydrophilic surface: 78.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs03285153
PUBCHEM-ZINC05490495