MMsINC Database Search


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MMsINC code: MMs00845597

Type: Ionized
Formula: C₁₄H₁₄NO₂-

SMILES:

O=C([O-])Cc1ccc(-n2c(ccc2C)C)cc1

InChI:

InChI=1/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3484 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.46407	SlogP: 1.38651	Reactive groups: 0

Topological Properties
Globularity: 0.0737054	Sterimol/B1: 2.03706	Sterimol/B2: 2.67683	Sterimol/B3: 3.90626
Sterimol/B4: 7.12281	Sterimol/L: 13.1157

Surface and Volume Properties
Accessible surface: 452.888	Positive charged surface: 239.884	Negative charged surface: 213.005	Volume: 231.875
Hydrophobic surface: 353.897	Hydrophilic surface: 98.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00845596
CHEMDIV-ZINC00244546