MMsINC Database Search


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MMsINC code: MMs00066158

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

Oc1cc2c(n(CC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C14H17NO3/c1-4-15-9(3)13(14(17)18-5-2)11-8-10(16)6-7-12(11)15/h6-8,16H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2133 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.55638	SlogP: 3.11832	Reactive groups: 0

Topological Properties
Globularity: 0.103774	Sterimol/B1: 2.09379	Sterimol/B2: 2.54872	Sterimol/B3: 5.01785
Sterimol/B4: 8.6223	Sterimol/L: 12.8204

Surface and Volume Properties
Accessible surface: 490.909	Positive charged surface: 308.805	Negative charged surface: 176.134	Volume: 247
Hydrophobic surface: 357.932	Hydrophilic surface: 132.977

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.