MMsINC Database Search


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MMsINC code: MMs00500044

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O1C(CCc2ccccc2)(C)C(O)(N(CC)C1=O)C

InChI:

InChI=1/C15H21NO3/c1-4-16-13(17)19-14(2,15(16,3)18)11-10-12-8-6-5-7-9-12/h5-9,18H,4,10-11H2,1-3H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3634 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.74897	SlogP: 2.55847	Reactive groups: 0

Topological Properties
Globularity: 0.129113	Sterimol/B1: 2.16485	Sterimol/B2: 3.39689	Sterimol/B3: 4.70851
Sterimol/B4: 6.57493	Sterimol/L: 14.1117

Surface and Volume Properties
Accessible surface: 496.178	Positive charged surface: 305.161	Negative charged surface: 191.017	Volume: 266
Hydrophobic surface: 362.556	Hydrophilic surface: 133.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.