MMsINC Database Search


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MMsINC code: MMs02868579

Type: Neutral
Formula: C₂₄H₂₇NO₅

SMILES:

O1CCN(CC1)c1cc(cc2c1cc(OC)c(OC)c2)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C24H27NO5/c1-26-21-6-5-16(13-22(21)27-2)17-11-18-14-23(28-3)24(29-4)15-19(18)20(12-17)25-7-9-30-10-8-25/h5-6,11-15H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.764 kcal/mol

Physical Properties
Molecular Weight: 409.482 g/mol	logS: -6.10955	SlogP: 4.3778	Reactive groups: 0

Topological Properties
Globularity: 0.0417555	Sterimol/B1: 3.56122	Sterimol/B2: 3.59167	Sterimol/B3: 4.77018
Sterimol/B4: 9.49765	Sterimol/L: 18.0594

Surface and Volume Properties
Accessible surface: 696.569	Positive charged surface: 557.273	Negative charged surface: 119.055	Volume: 398.25
Hydrophobic surface: 638.424	Hydrophilic surface: 58.145

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.