MMsINC Database Search


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MMsINC code: MMs02997337

Type: Neutral
Formula: C₂₂H₂₄O₂

SMILES:

O=Cc1c(C)c(C(=C)c2c(C)c(C=O)c(cc2C)C)c(cc1C)C

InChI:

InChI=1/C22H24O2/c1-12-8-14(3)21(16(5)19(12)10-23)18(7)22-15(4)9-13(2)20(11-24)17(22)6/h8-11H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.596 kcal/mol

Physical Properties
Molecular Weight: 320.432 g/mol	logS: -7.1148	SlogP: 5.04091	Reactive groups: 1

Topological Properties
Globularity: 0.218913	Sterimol/B1: 3.12176	Sterimol/B2: 4.62604	Sterimol/B3: 5.49724
Sterimol/B4: 5.84072	Sterimol/L: 14.5777

Surface and Volume Properties
Accessible surface: 543.266	Positive charged surface: 345.122	Negative charged surface: 198.143	Volume: 335.625
Hydrophobic surface: 430.22	Hydrophilic surface: 113.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.