MMsINC Database Search


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MMsINC code: MMs02187719

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O1c2c(CC1(C)C)cccc2OC(=O)NC

InChI:

InChI=1/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5605 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.46093	SlogP: 2.11827	Reactive groups: 0

Topological Properties
Globularity: 0.120187	Sterimol/B1: 2.37837	Sterimol/B2: 2.48147	Sterimol/B3: 4.27991
Sterimol/B4: 8.06653	Sterimol/L: 11.8074

Surface and Volume Properties
Accessible surface: 439.239	Positive charged surface: 315.316	Negative charged surface: 123.922	Volume: 216.625
Hydrophobic surface: 338.069	Hydrophilic surface: 101.17

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.