MMsINC Database Search


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MMsINC code: MMs03213987

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CCOC(=O)C=C

InChI:

InChI=1/C15H15NO4/c1-2-14(17)19-7-8-20-15(18)9-11-10-16-13-6-4-3-5-12(11)13/h2-6,10,16H,1,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0247 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -3.02238	SlogP: 1.98277	Reactive groups: 1

Topological Properties
Globularity: 0.0461013	Sterimol/B1: 2.67912	Sterimol/B2: 3.36848	Sterimol/B3: 4.07535
Sterimol/B4: 6.00048	Sterimol/L: 17.0724

Surface and Volume Properties
Accessible surface: 541.013	Positive charged surface: 326.906	Negative charged surface: 210.992	Volume: 262.75
Hydrophobic surface: 383.632	Hydrophilic surface: 157.381

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.