MMsINC Database Search


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MMsINC code: MMs00136017

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

OC1(c2c(N(C(C)C)C1=O)cccc2)CC(=O)c1ccccc1O

InChI:

InChI=1/C19H19NO4/c1-12(2)20-15-9-5-4-8-14(15)19(24,18(20)23)11-17(22)13-7-3-6-10-16(13)21/h3-10,12,21,24H,11H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2159 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.67448	SlogP: 2.9193	Reactive groups: 0

Topological Properties
Globularity: 0.113346	Sterimol/B1: 2.28157	Sterimol/B2: 2.58774	Sterimol/B3: 5.84729
Sterimol/B4: 8.45746	Sterimol/L: 14.5487

Surface and Volume Properties
Accessible surface: 558.014	Positive charged surface: 331.929	Negative charged surface: 226.085	Volume: 311.625
Hydrophobic surface: 422.212	Hydrophilic surface: 135.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.