MMsINC Database Search


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MMsINC code: MMs01797411

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O(C(=O)C=C)CCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C17H15NO2/c1-2-17(19)20-12-11-18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h2-10H,1,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1987 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -4.31987	SlogP: 3.7901	Reactive groups: 0

Topological Properties
Globularity: 0.0558899	Sterimol/B1: 2.54218	Sterimol/B2: 4.05073	Sterimol/B3: 5.96479
Sterimol/B4: 5.96774	Sterimol/L: 15.0047

Surface and Volume Properties
Accessible surface: 521.903	Positive charged surface: 273.793	Negative charged surface: 235.342	Volume: 266.375
Hydrophobic surface: 440.019	Hydrophilic surface: 81.884

Pharmacophoric Properties
Hydrogen bond donors: 0	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.