MMsINC Database Search


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MMsINC code: MMs00870679

Type: Neutral
Formula: C₂₄H₂₂O₃

SMILES:

O1c2c(cc3c(oc4CCCCc34)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C24H22O3/c1-14-18-13-20-17-10-6-7-11-21(17)26-23(20)15(2)22(18)27-24(25)19(14)12-16-8-4-3-5-9-16/h3-5,8-9,13H,6-7,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7685 kcal/mol

Physical Properties
Molecular Weight: 358.437 g/mol	logS: -7.63497	SlogP: 5.55513	Reactive groups: 0

Topological Properties
Globularity: 0.0725435	Sterimol/B1: 2.32235	Sterimol/B2: 2.51362	Sterimol/B3: 5.68426
Sterimol/B4: 7.5415	Sterimol/L: 17.0398

Surface and Volume Properties
Accessible surface: 610.744	Positive charged surface: 401.327	Negative charged surface: 203.879	Volume: 354
Hydrophobic surface: 563.434	Hydrophilic surface: 47.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.