MMsINC Database Search


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MMsINC code: MMs02907488

Type: Neutral
Formula: C₂₆H₃₃NO₄

SMILES:

O(CCCCCC)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C26H33NO4/c1-5-8-9-10-17-31-22-15-16-24-23(18-22)25(26(28)30-7-3)19(4)27(24)20-11-13-21(14-12-20)29-6-2/h11-16,18H,5-10,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.577 kcal/mol

Physical Properties
Molecular Weight: 423.553 g/mol	logS: -6.91759	SlogP: 6.47342	Reactive groups: 0

Topological Properties
Globularity: 0.0283759	Sterimol/B1: 3.60833	Sterimol/B2: 3.92632	Sterimol/B3: 5.6661
Sterimol/B4: 11.7838	Sterimol/L: 21.7276

Surface and Volume Properties
Accessible surface: 818.841	Positive charged surface: 559.174	Negative charged surface: 253.978	Volume: 441
Hydrophobic surface: 697.35	Hydrophilic surface: 121.491

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.