MMsINC Database Search


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MMsINC code: MMs02262880

Type: Neutral
Formula: C₁₈H₁₃NO₂

SMILES:

O1C=C(Cc2c3c([nH]c2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C18H13NO2/c20-18-13(11-21-17-8-4-2-6-15(17)18)9-12-10-19-16-7-3-1-5-14(12)16/h1-8,10-11,19H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9505 kcal/mol

Physical Properties
Molecular Weight: 275.307 g/mol	logS: -4.61065	SlogP: 3.86957	Reactive groups: 1

Topological Properties
Globularity: 0.118468	Sterimol/B1: 2.44441	Sterimol/B2: 3.44491	Sterimol/B3: 4.2268
Sterimol/B4: 6.393	Sterimol/L: 14.1573

Surface and Volume Properties
Accessible surface: 488.453	Positive charged surface: 254.855	Negative charged surface: 229.095	Volume: 264.625
Hydrophobic surface: 414.445	Hydrophilic surface: 74.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.