MMsINC Database Search


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MMsINC code: MMs02851908

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O=C(N(O)c1cc-2c(Cc3c-2cccc3)cc1)C

InChI:

InChI=1/C15H13NO2/c1-10(17)16(18)13-7-6-12-8-11-4-2-3-5-14(11)15(12)9-13/h2-7,9,18H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3759 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -4.29498	SlogP: 2.99987	Reactive groups: 0

Topological Properties
Globularity: 0.0360425	Sterimol/B1: 2.88154	Sterimol/B2: 3.2882	Sterimol/B3: 3.49375
Sterimol/B4: 6.45004	Sterimol/L: 14.1144

Surface and Volume Properties
Accessible surface: 461.128	Positive charged surface: 261.445	Negative charged surface: 188.652	Volume: 233.25
Hydrophobic surface: 387.188	Hydrophilic surface: 73.94

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.