MMsINC Database Search


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MMsINC code: MMs00114388

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C)c1cc2c(n(CC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C15H19NO3/c1-5-16-10(3)14(15(17)19-6-2)12-9-11(18-4)7-8-13(12)16/h7-9H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8834 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.96871	SlogP: 3.42132	Reactive groups: 0

Topological Properties
Globularity: 0.0913076	Sterimol/B1: 2.09462	Sterimol/B2: 2.50418	Sterimol/B3: 4.99967
Sterimol/B4: 9.45369	Sterimol/L: 13.4964

Surface and Volume Properties
Accessible surface: 518.468	Positive charged surface: 353.628	Negative charged surface: 159.902	Volume: 266.5
Hydrophobic surface: 425.576	Hydrophilic surface: 92.892

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.