MMsINC Database Search


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MMsINC code: MMs03725289

Type: Neutral
Formula: C₂₄H₂₄O₅

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C24H24O5/c1-15(2)20-13-21-18(12-24(26)29-22(21)11-16(20)3)14-28-23(25)10-7-17-5-8-19(27-4)9-6-17/h5-13,15H,14H2,1-4H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.628 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -7.49114	SlogP: 4.68602	Reactive groups: 0

Topological Properties
Globularity: 0.0136483	Sterimol/B1: 3.59131	Sterimol/B2: 3.63569	Sterimol/B3: 5.49632
Sterimol/B4: 5.72221	Sterimol/L: 21.5436

Surface and Volume Properties
Accessible surface: 701.992	Positive charged surface: 421.664	Negative charged surface: 280.328	Volume: 385.75
Hydrophobic surface: 542.402	Hydrophilic surface: 159.59

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.