MMsINC Database Search


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MMsINC code: MMs03176339

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

O(CC)c1[nH]c2c(cccc2)c1/C(=C\C(OC)=O)/C(OC)=O

InChI:

InChI=1/C16H17NO5/c1-4-22-15-14(10-7-5-6-8-12(10)17-15)11(16(19)21-3)9-13(18)20-2/h5-9,17H,4H2,1-3H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0041 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -3.66894	SlogP: 2.296	Reactive groups: 0

Topological Properties
Globularity: 0.253671	Sterimol/B1: 2.29568	Sterimol/B2: 3.66417	Sterimol/B3: 5.99789
Sterimol/B4: 10.6254	Sterimol/L: 13.6004

Surface and Volume Properties
Accessible surface: 573.042	Positive charged surface: 403.912	Negative charged surface: 164.766	Volume: 285.5
Hydrophobic surface: 476.755	Hydrophilic surface: 96.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.