MMsINC Database Search


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MMsINC code: MMs00656319

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

o1cc(c2cc(ccc12)C)CC(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C19H19NO4/c1-12-4-6-17-15(8-12)13(11-24-17)9-19(21)20-16-10-14(22-2)5-7-18(16)23-3/h4-8,10-11H,9H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5777 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -5.43635	SlogP: 3.93959	Reactive groups: 0

Topological Properties
Globularity: 0.169656	Sterimol/B1: 2.30513	Sterimol/B2: 4.49402	Sterimol/B3: 7.15438
Sterimol/B4: 7.49612	Sterimol/L: 14.8039

Surface and Volume Properties
Accessible surface: 597.155	Positive charged surface: 412.139	Negative charged surface: 181.349	Volume: 314
Hydrophobic surface: 535.107	Hydrophilic surface: 62.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.