MMsINC Database Search


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MMsINC code: MMs02862072

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O1c2c(CC1(C)C)c(ccc2OC(=O)NC)C

InChI:

InChI=1/C13H17NO3/c1-8-5-6-10(16-12(15)14-4)11-9(8)7-13(2,3)17-11/h5-6H,7H2,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9639 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.93485	SlogP: 2.42669	Reactive groups: 0

Topological Properties
Globularity: 0.123716	Sterimol/B1: 2.67862	Sterimol/B2: 3.00945	Sterimol/B3: 4.20465
Sterimol/B4: 7.67344	Sterimol/L: 12.8137

Surface and Volume Properties
Accessible surface: 474.711	Positive charged surface: 338.684	Negative charged surface: 136.027	Volume: 233.5
Hydrophobic surface: 367.609	Hydrophilic surface: 107.102

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.