MMsINC Database Search


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MMsINC code: MMs02603050

Type: Neutral
Formula: C₂₇H₂₄O₄

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OC(C(=O)c2ccccc2)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C27H24O4/c1-16-10-12-21(13-11-16)26-27(30-19(4)24(28)20-8-6-5-7-9-20)25(29)22-14-17(2)18(3)15-23(22)31-26/h5-15,19H,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.531 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -8.48312	SlogP: 5.84376	Reactive groups: 1

Topological Properties
Globularity: 0.0813043	Sterimol/B1: 2.5244	Sterimol/B2: 3.79251	Sterimol/B3: 4.71006
Sterimol/B4: 8.94673	Sterimol/L: 17.6258

Surface and Volume Properties
Accessible surface: 678.94	Positive charged surface: 405.598	Negative charged surface: 273.342	Volume: 408.375
Hydrophobic surface: 612.931	Hydrophilic surface: 66.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.