MMsINC Database Search


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MMsINC code: MMs02553417

Type: Neutral
Formula: C₂₅H₂₄O₄

SMILES:

O1c2c(C=CC1(C)C)c1OC=C(C(=O)c1cc2)c1ccc(OCC=C(C)C)cc1

InChI:

InChI=1/C25H24O4/c1-16(2)12-14-27-18-7-5-17(6-8-18)21-15-28-24-19-11-13-25(3,4)29-22(19)10-9-20(24)23(21)26/h5-13,15H,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.117 kcal/mol

Physical Properties
Molecular Weight: 388.463 g/mol	logS: -6.79971	SlogP: 5.832	Reactive groups: 1

Topological Properties
Globularity: 0.0360513	Sterimol/B1: 2.35125	Sterimol/B2: 2.72727	Sterimol/B3: 5.47414
Sterimol/B4: 5.48759	Sterimol/L: 22.4528

Surface and Volume Properties
Accessible surface: 696.82	Positive charged surface: 423.184	Negative charged surface: 273.636	Volume: 385.625
Hydrophobic surface: 585.448	Hydrophilic surface: 111.372

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.