MMsINC Database Search


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MMsINC code: MMs03253444

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1)\C=C\1/N(C)C(=O)CN(C(=O)C)C/1=O

InChI:

InChI=1/C15H16N2O4/c1-10(18)17-9-14(19)16(2)13(15(17)20)8-11-4-6-12(21-3)7-5-11/h4-8H,9H2,1-3H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.968 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.65686	SlogP: 0.8832	Reactive groups: 0

Topological Properties
Globularity: 0.0558395	Sterimol/B1: 2.43671	Sterimol/B2: 2.56235	Sterimol/B3: 4.06007
Sterimol/B4: 8.15003	Sterimol/L: 14.8229

Surface and Volume Properties
Accessible surface: 503.114	Positive charged surface: 349.599	Negative charged surface: 153.515	Volume: 265
Hydrophobic surface: 394.29	Hydrophilic surface: 108.824

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.