MMsINC Database Search


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MMsINC code: MMs00500049

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)=61.7783 kcal/mol

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

Topological Properties
Globularity: 0.112047	Sterimol/B1: 2.05584	Sterimol/B2: 3.10907	Sterimol/B3: 4.8198
Sterimol/B4: 6.12697	Sterimol/L: 15.4978

Surface and Volume Properties
Accessible surface: 505.965	Positive charged surface: 333.206	Negative charged surface: 172.759	Volume: 273.625
Hydrophobic surface: 359.67	Hydrophilic surface: 146.295

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.