MMsINC Database Search


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MMsINC code: MMs00691933

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)CNc1cc(OC)ccc1OC

InChI:

InChI=1/C23H25NO4/c1-25-19-10-12-21(26-2)20(14-19)24-15-18-9-11-22(23(13-18)27-3)28-16-17-7-5-4-6-8-17/h4-14,24H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.092 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -4.91866	SlogP: 5.4363	Reactive groups: 0

Topological Properties
Globularity: 0.0675064	Sterimol/B1: 2.45382	Sterimol/B2: 2.95001	Sterimol/B3: 6.63567
Sterimol/B4: 7.9275	Sterimol/L: 21.2534

Surface and Volume Properties
Accessible surface: 717.176	Positive charged surface: 524.122	Negative charged surface: 193.053	Volume: 382
Hydrophobic surface: 669.804	Hydrophilic surface: 47.372

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.