MMsINC Database Search


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MMsINC code: MMs02818197

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(C)c1cc2c3c(ncc2cc1OC)c1cc(OC)c(OC)cc1cc3

InChI:

InChI=1/C21H19NO4/c1-23-17-7-12-5-6-14-15-9-19(25-3)18(24-2)8-13(15)11-22-21(14)16(12)10-20(17)26-4/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.469 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.9307	SlogP: 4.5756	Reactive groups: 0

Topological Properties
Globularity: 0.00786417	Sterimol/B1: 2.37441	Sterimol/B2: 2.38694	Sterimol/B3: 3.41025
Sterimol/B4: 7.51791	Sterimol/L: 17.6782

Surface and Volume Properties
Accessible surface: 617.735	Positive charged surface: 470.327	Negative charged surface: 116.712	Volume: 332.75
Hydrophobic surface: 568.688	Hydrophilic surface: 49.047

Pharmacophoric Properties
Hydrogen bond donors: 0	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.