MMsINC Database Search


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MMsINC code: MMs01945587

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O(C)c1cc2c([nH]cc2\C=C\C(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H15NO2/c1-21-15-8-9-17-16(11-15)14(12-19-17)7-10-18(20)13-5-3-2-4-6-13/h2-12,19H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8737 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.30379	SlogP: 4.0726	Reactive groups: 1

Topological Properties
Globularity: 0.00210937	Sterimol/B1: 2.37455	Sterimol/B2: 2.37458	Sterimol/B3: 2.5095
Sterimol/B4: 6.42882	Sterimol/L: 17.7802

Surface and Volume Properties
Accessible surface: 538.294	Positive charged surface: 295.536	Negative charged surface: 236.248	Volume: 280.25
Hydrophobic surface: 444.302	Hydrophilic surface: 93.992

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.