MMsINC Database Search


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MMsINC code: MMs02350992

Type: Neutral
Formula: C₁₈H₁₃NO₂

SMILES:

OC(=O)\C(=C\c1ccncc1)\c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H13NO2/c20-18(21)17(12-13-8-10-19-11-9-13)16-7-3-5-14-4-1-2-6-15(14)16/h1-12H,(H,20,21)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6293 kcal/mol

Physical Properties
Molecular Weight: 275.307 g/mol	logS: -4.25733	SlogP: 3.86	Reactive groups: 0

Topological Properties
Globularity: 0.121326	Sterimol/B1: 2.96663	Sterimol/B2: 3.59047	Sterimol/B3: 4.7427
Sterimol/B4: 7.0096	Sterimol/L: 14.1695

Surface and Volume Properties
Accessible surface: 496.73	Positive charged surface: 306.788	Negative charged surface: 181.181	Volume: 266.75
Hydrophobic surface: 416.321	Hydrophilic surface: 80.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02350993
NCID-ZINC01727418