MMsINC Database Search


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MMsINC code: MMs02276458

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O1C(C(N(C=C)C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H15NO2/c1-2-18-15(13-9-5-3-6-10-13)16(20-17(18)19)14-11-7-4-8-12-14/h2-12,15-16H,1H2/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2355 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.68156	SlogP: 4.2557	Reactive groups: 1

Topological Properties
Globularity: 0.322192	Sterimol/B1: 3.79163	Sterimol/B2: 4.21144	Sterimol/B3: 4.36287
Sterimol/B4: 5.53919	Sterimol/L: 12.1055

Surface and Volume Properties
Accessible surface: 452.149	Positive charged surface: 263.674	Negative charged surface: 188.475	Volume: 262.75
Hydrophobic surface: 357.377	Hydrophilic surface: 94.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.