MMsINC Database Search


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MMsINC code: MMs00990748

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

o1c2cc(n(c2cc1C)CC)C(OC)=O

InChI:

InChI=1/C11H13NO3/c1-4-12-8-5-7(2)15-10(8)6-9(12)11(13)14-3/h5-6H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2154 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.31149	SlogP: 2.61562	Reactive groups: 0

Topological Properties
Globularity: 0.0433067	Sterimol/B1: 2.13756	Sterimol/B2: 2.43176	Sterimol/B3: 3.43183
Sterimol/B4: 6.72378	Sterimol/L: 13.3672

Surface and Volume Properties
Accessible surface: 426.544	Positive charged surface: 286.609	Negative charged surface: 139.934	Volume: 201.25
Hydrophobic surface: 351.464	Hydrophilic surface: 75.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.