MMsINC Database Search


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MMsINC code: MMs00500047

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C15H21NO4/c1-14(9-8-12-6-4-3-5-7-12)15(2,19)16(10-11-17)13(18)20-14/h3-7,17,19H,8-11H2,1-2H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3146 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.21922	SlogP: 1.53087	Reactive groups: 0

Topological Properties
Globularity: 0.0955347	Sterimol/B1: 2.23603	Sterimol/B2: 2.31571	Sterimol/B3: 5.00464
Sterimol/B4: 5.84498	Sterimol/L: 15.5009

Surface and Volume Properties
Accessible surface: 505.315	Positive charged surface: 332.158	Negative charged surface: 173.157	Volume: 270.875
Hydrophobic surface: 353.649	Hydrophilic surface: 151.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.