MMsINC Database Search


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MMsINC code: MMs00107442

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C(=O)C)C

InChI:

InChI=1/C15H15NO2/c1-9(17)10-6-7-13-12(8-10)11-4-3-5-14(18)15(11)16(13)2/h6-8H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3086 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.60645	SlogP: 3.25907	Reactive groups: 0

Topological Properties
Globularity: 0.0286326	Sterimol/B1: 2.89131	Sterimol/B2: 2.98563	Sterimol/B3: 3.68092
Sterimol/B4: 5.65911	Sterimol/L: 13.9905

Surface and Volume Properties
Accessible surface: 453.597	Positive charged surface: 291.973	Negative charged surface: 155.802	Volume: 240.25
Hydrophobic surface: 372.551	Hydrophilic surface: 81.046

Pharmacophoric Properties
Hydrogen bond donors: 0	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.