MMsINC Database Search


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MMsINC code: MMs00579783

Type: Neutral
Formula: C₁₅H₁₇NO₅

SMILES:

O(C)c1c2c(N(CC(OC)=O)C(=O)C=C2C)c(OC)cc1

InChI:

InChI=1/C15H17NO5/c1-9-7-12(17)16(8-13(18)21-4)15-11(20-3)6-5-10(19-2)14(9)15/h5-7H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.026 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -2.94853	SlogP: 1.6267	Reactive groups: 1

Topological Properties
Globularity: 0.0942401	Sterimol/B1: 3.18777	Sterimol/B2: 3.30901	Sterimol/B3: 3.34493
Sterimol/B4: 6.93514	Sterimol/L: 14.4274

Surface and Volume Properties
Accessible surface: 494.78	Positive charged surface: 374.332	Negative charged surface: 120.449	Volume: 269.25
Hydrophobic surface: 421.316	Hydrophilic surface: 73.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.