MMsINC Database Search


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MMsINC code: MMs01442646

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)NC(C)C)=O)cccc2

InChI:

InChI=1/C16H17NO4/c1-10(2)17-14(18)9-21-16(20)13-8-7-11-5-3-4-6-12(11)15(13)19/h3-8,10,19H,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0908 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -4.10953	SlogP: 2.2268	Reactive groups: 0

Topological Properties
Globularity: 0.0196676	Sterimol/B1: 2.12382	Sterimol/B2: 3.30277	Sterimol/B3: 4.4736
Sterimol/B4: 5.19161	Sterimol/L: 18.063

Surface and Volume Properties
Accessible surface: 547.947	Positive charged surface: 337.983	Negative charged surface: 200.014	Volume: 275.625
Hydrophobic surface: 389.758	Hydrophilic surface: 158.189

Pharmacophoric Properties
Hydrogen bond donors: 2	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.