MMsINC Database Search


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MMsINC code: MMs03070292

Type: Ionized
Formula: C₁₈H₁₆NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1cc(ccc1)C)C

InChI:

InChI=1/C18H17NO2/c1-11-4-3-5-13(8-11)18-15(10-17(20)21)14-9-12(2)6-7-16(14)19-18/h3-9,19H,10H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2229 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -5.30912	SlogP: 2.74411	Reactive groups: 0

Topological Properties
Globularity: 0.0567594	Sterimol/B1: 2.53166	Sterimol/B2: 4.17876	Sterimol/B3: 4.42734
Sterimol/B4: 5.71019	Sterimol/L: 15.2268

Surface and Volume Properties
Accessible surface: 512.915	Positive charged surface: 281.82	Negative charged surface: 226.237	Volume: 280.75
Hydrophobic surface: 423.305	Hydrophilic surface: 89.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03070291
PUBCHEM-ZINC03752547