MMsINC Database Search


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MMsINC code: MMs02348945

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)CC(NC=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H25NO5/c1-23-17-7-5-14(11-19(17)25-3)9-16(21-13-22)10-15-6-8-18(24-2)20(12-15)26-4/h5-8,11-13,16H,9-10H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.315 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.51965	SlogP: 2.62074	Reactive groups: 0

Topological Properties
Globularity: 0.100927	Sterimol/B1: 2.09364	Sterimol/B2: 3.96197	Sterimol/B3: 5.94161
Sterimol/B4: 7.11526	Sterimol/L: 17.248

Surface and Volume Properties
Accessible surface: 638.835	Positive charged surface: 505.862	Negative charged surface: 132.974	Volume: 354.75
Hydrophobic surface: 557.875	Hydrophilic surface: 80.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.