MMsINC Database Search


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MMsINC code: MMs00258862

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

Oc1cc2c(n(CCCC)c(C)c2C(=O)C)cc1

InChI:

InChI=1/C15H19NO2/c1-4-5-8-16-10(2)15(11(3)17)13-9-12(18)6-7-14(13)16/h6-7,9,18H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2505 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -2.8767	SlogP: 3.92442	Reactive groups: 0

Topological Properties
Globularity: 0.0819708	Sterimol/B1: 2.79068	Sterimol/B2: 4.05991	Sterimol/B3: 5.23556
Sterimol/B4: 5.53186	Sterimol/L: 13.6576

Surface and Volume Properties
Accessible surface: 499.354	Positive charged surface: 313.816	Negative charged surface: 180.674	Volume: 257
Hydrophobic surface: 387.073	Hydrophilic surface: 112.281

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.