MMsINC Database Search


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MMsINC code: MMs02580466

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1c2c(cc(cc2)C)/C(=N\CC(O)=O)/C=C1c1ccccc1

InChI:

InChI=1/C18H15NO3/c1-12-7-8-16-14(9-12)15(19-11-18(20)21)10-17(22-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8667 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -5.11302	SlogP: 3.30222	Reactive groups: 0

Topological Properties
Globularity: 0.0254154	Sterimol/B1: 2.70561	Sterimol/B2: 3.50445	Sterimol/B3: 4.02403
Sterimol/B4: 8.37384	Sterimol/L: 15.0836

Surface and Volume Properties
Accessible surface: 546.15	Positive charged surface: 312.901	Negative charged surface: 233.249	Volume: 283.25
Hydrophobic surface: 433.87	Hydrophilic surface: 112.28

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02580467
OTAVA-ZINC02887186