MMsINC Database Search


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MMsINC code: MMs01791629

Type: Neutral
Formula: C₂₆H₂₈O₄

SMILES:

O1c2c(ccc(OC\C=C(/CCC=C(C)C)\C)c2)C(=CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C26H28O4/c1-18(2)6-5-7-19(3)14-15-29-22-12-13-23-24(17-26(27)30-25(23)16-22)20-8-10-21(28-4)11-9-20/h6,8-14,16-17H,5,7,15H2,1-4H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.677 kcal/mol

Physical Properties
Molecular Weight: 404.506 g/mol	logS: -7.66014	SlogP: 5.93469	Reactive groups: 0

Topological Properties
Globularity: 0.0237562	Sterimol/B1: 2.44645	Sterimol/B2: 4.12175	Sterimol/B3: 5.59991
Sterimol/B4: 6.93646	Sterimol/L: 21.8637

Surface and Volume Properties
Accessible surface: 750.249	Positive charged surface: 482.812	Negative charged surface: 267.437	Volume: 415
Hydrophobic surface: 637.937	Hydrophilic surface: 112.312

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: 1

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Ions/Tautomers related molecules: no related molecules available.