MMsINC Database Search


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MMsINC code: MMs02484436

Type: Neutral
Formula: C₂₅H₂₄O₄

SMILES:

O1c2c(C=CC1(C)C)c1OC(C=Cc1c(O)c2C(=O)\C=C/c1ccccc1)(C)C

InChI:

InChI=1/C25H24O4/c1-24(2)14-12-17-21(27)20(19(26)11-10-16-8-6-5-7-9-16)23-18(22(17)28-24)13-15-25(3,4)29-23/h5-15,27H,1-4H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.127 kcal/mol

Physical Properties
Molecular Weight: 388.463 g/mol	logS: -6.2676	SlogP: 5.6567	Reactive groups: 1

Topological Properties
Globularity: 0.0750296	Sterimol/B1: 2.23526	Sterimol/B2: 5.08177	Sterimol/B3: 5.10954
Sterimol/B4: 6.58635	Sterimol/L: 17.1348

Surface and Volume Properties
Accessible surface: 634.865	Positive charged surface: 411.026	Negative charged surface: 223.839	Volume: 381
Hydrophobic surface: 505.857	Hydrophilic surface: 129.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.