MMsINC Database Search


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MMsINC code: MMs01552223

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C(=O)C1CC1C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H19NO3/c1-10-8-13(10)15(18)19-9-14(17)16-11(2)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3,(H,16,17)/t10-,11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7415 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.09047	SlogP: 2.1585	Reactive groups: 0

Topological Properties
Globularity: 0.0499993	Sterimol/B1: 3.01405	Sterimol/B2: 3.96595	Sterimol/B3: 4.01493
Sterimol/B4: 4.04447	Sterimol/L: 17.991

Surface and Volume Properties
Accessible surface: 543.884	Positive charged surface: 338.32	Negative charged surface: 205.564	Volume: 265.875
Hydrophobic surface: 425.044	Hydrophilic surface: 118.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.