MMsINC Database Search


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MMsINC code: MMs02254445

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(NC(Cc1c2c([nH]c1)cc(cc2C)C)C(O)=O)C(=O)C

InChI:

InChI=1/C15H18N2O4/c1-8-4-9(2)14-11(7-16-12(14)5-8)6-13(15(19)20)17-21-10(3)18/h4-5,7,13,16-17H,6H2,1-3H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7741 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.76631	SlogP: 1.84811	Reactive groups: 0

Topological Properties
Globularity: 0.187601	Sterimol/B1: 3.08166	Sterimol/B2: 4.20201	Sterimol/B3: 5.30151
Sterimol/B4: 6.568	Sterimol/L: 13.7242

Surface and Volume Properties
Accessible surface: 528.121	Positive charged surface: 319.131	Negative charged surface: 204.915	Volume: 273.5
Hydrophobic surface: 355.888	Hydrophilic surface: 172.233

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02254446
NCID-ZINC01601546