MMsINC Database Search


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MMsINC code: MMs02208599

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1cccc(\C=C\C2=Nc3c(cccc3)C(=O)N2C)c1O

InChI:

InChI=1/C18H16N2O3/c1-20-16(19-14-8-4-3-7-13(14)18(20)22)11-10-12-6-5-9-15(23-2)17(12)21/h3-11,21H,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5932 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.04761	SlogP: 3.2298	Reactive groups: 0

Topological Properties
Globularity: 0.00547646	Sterimol/B1: 2.15129	Sterimol/B2: 2.46312	Sterimol/B3: 2.51785
Sterimol/B4: 8.13449	Sterimol/L: 17.3687

Surface and Volume Properties
Accessible surface: 552.518	Positive charged surface: 361.305	Negative charged surface: 191.214	Volume: 293
Hydrophobic surface: 451.102	Hydrophilic surface: 101.416

Pharmacophoric Properties
Hydrogen bond donors: 1	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.