MMsINC Database Search


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MMsINC code: MMs02627928

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O(C)c1ccc(cc1)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15NO/c1-19-15-10-7-13(8-11-15)6-9-14-12-18-17-5-3-2-4-16(14)17/h2-12,18H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5659 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.28589	SlogP: 4.3469	Reactive groups: 0

Topological Properties
Globularity: 0.00272075	Sterimol/B1: 2.37293	Sterimol/B2: 2.37745	Sterimol/B3: 3.31371
Sterimol/B4: 5.9247	Sterimol/L: 16.7894

Surface and Volume Properties
Accessible surface: 505.706	Positive charged surface: 289.086	Negative charged surface: 210.667	Volume: 260
Hydrophobic surface: 446.271	Hydrophilic surface: 59.435

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.