MMsINC Database Search


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MMsINC code: MMs03419911

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)C(NC(=O)C)C(O)C1(C)C

InChI:

InChI=1/C16H17NO5/c1-8(18)17-13-12-10(22-16(2,3)15(13)20)6-4-9-5-7-11(19)21-14(9)12/h4-7,13,15,20H,1-3H3,(H,17,18)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1748 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -3.57559	SlogP: 1.4234	Reactive groups: 0

Topological Properties
Globularity: 0.176446	Sterimol/B1: 2.29529	Sterimol/B2: 2.62014	Sterimol/B3: 5.37216
Sterimol/B4: 8.49491	Sterimol/L: 12.6209

Surface and Volume Properties
Accessible surface: 503.148	Positive charged surface: 293.304	Negative charged surface: 209.844	Volume: 273.625
Hydrophobic surface: 333.869	Hydrophilic surface: 169.279

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

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.