MMsINC Database Search


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MMsINC code: MMs01783676

Type: Neutral
Formula: C₂₄H₂₆O₅

SMILES:

O1c2c(ccc(OCc3cc(ccc3C)C)c2)C(C)=C(CCC(OCC)=O)C1=O

InChI:

InChI=1/C24H26O5/c1-5-27-23(25)11-10-21-17(4)20-9-8-19(13-22(20)29-24(21)26)28-14-18-12-15(2)6-7-16(18)3/h6-9,12-13H,5,10-11,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2082 kcal/mol

Physical Properties
Molecular Weight: 394.467 g/mol	logS: -6.37633	SlogP: 5.18464	Reactive groups: 1

Topological Properties
Globularity: 0.0270068	Sterimol/B1: 2.19631	Sterimol/B2: 4.6759	Sterimol/B3: 4.95354
Sterimol/B4: 5.39435	Sterimol/L: 22.9262

Surface and Volume Properties
Accessible surface: 705.595	Positive charged surface: 439.618	Negative charged surface: 265.977	Volume: 389.5
Hydrophobic surface: 584.462	Hydrophilic surface: 121.133

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.