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MMsINC code: MMs03130573

Type: Neutral
Formula: C₂₅H₃₂O₄

SMILES:

O(C(=O)CCCCCc1ccc(cc1)Cc1ccc(cc1)CCCCC(O)=O)C

InChI:

InChI=1/C25H32O4/c1-29-25(28)10-4-2-3-7-20-11-15-22(16-12-20)19-23-17-13-21(14-18-23)8-5-6-9-24(26)27/h11-18H,2-10,19H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7488 kcal/mol

Physical Properties
Molecular Weight: 396.527 g/mol	logS: -6.31527	SlogP: 5.35061	Reactive groups: 1

Topological Properties
Globularity: 0.0220051	Sterimol/B1: 3.6172	Sterimol/B2: 3.62196	Sterimol/B3: 3.94006
Sterimol/B4: 4.36158	Sterimol/L: 28.6997

Surface and Volume Properties
Accessible surface: 778.188	Positive charged surface: 548.409	Negative charged surface: 229.779	Volume: 418.25
Hydrophobic surface: 634.636	Hydrophilic surface: 143.552

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03130574
PUBCHEM-ZINC04533110