MMsINC Database Search


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MMsINC code: MMs00133026

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O1c2c(C=C(C(=O)N3c4c(CC3C)cccc4)C1=O)cccc2

InChI:

InChI=1/C19H15NO3/c1-12-10-13-6-2-4-8-16(13)20(12)18(21)15-11-14-7-3-5-9-17(14)23-19(15)22/h2-9,11-12H,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6784 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -5.18211	SlogP: 2.96677	Reactive groups: 0

Topological Properties
Globularity: 0.0890095	Sterimol/B1: 2.57465	Sterimol/B2: 3.00738	Sterimol/B3: 5.14957
Sterimol/B4: 5.78985	Sterimol/L: 16.4597

Surface and Volume Properties
Accessible surface: 514.984	Positive charged surface: 284.625	Negative charged surface: 230.36	Volume: 289.5
Hydrophobic surface: 420.819	Hydrophilic surface: 94.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.