MMsINC Database Search


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MMsINC code: MMs01737473

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

OC=1c2c(N(C)C(=O)C=1CC(OCC(C)C)=O)cccc2

InChI:

InChI=1/C16H19NO4/c1-10(2)9-21-14(18)8-12-15(19)11-6-4-5-7-13(11)17(3)16(12)20/h4-7,10,19H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7624 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -2.81371	SlogP: 2.5214	Reactive groups: 1

Topological Properties
Globularity: 0.0557291	Sterimol/B1: 3.19475	Sterimol/B2: 3.4477	Sterimol/B3: 3.98986
Sterimol/B4: 6.09308	Sterimol/L: 16.5925

Surface and Volume Properties
Accessible surface: 535.853	Positive charged surface: 369.577	Negative charged surface: 166.276	Volume: 277.625
Hydrophobic surface: 407.776	Hydrophilic surface: 128.077

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

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.