MMsINC Database Search


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MMsINC code: MMs02571579

Type: Neutral
Formula: C₂₇H₂₆O₃

SMILES:

O1c2c(cc(cc2)C)C(=O)C(OCc2ccccc2)=C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C27H26O3/c1-18-10-15-23-22(16-18)24(28)26(29-17-19-8-6-5-7-9-19)25(30-23)20-11-13-21(14-12-20)27(2,3)4/h5-16H,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.907 kcal/mol

Physical Properties
Molecular Weight: 398.502 g/mol	logS: -8.8963	SlogP: 6.71962	Reactive groups: 1

Topological Properties
Globularity: 0.0477841	Sterimol/B1: 3.59386	Sterimol/B2: 3.63225	Sterimol/B3: 4.78966
Sterimol/B4: 8.60919	Sterimol/L: 17.4113

Surface and Volume Properties
Accessible surface: 678.179	Positive charged surface: 410.419	Negative charged surface: 267.76	Volume: 407.5
Hydrophobic surface: 591.208	Hydrophilic surface: 86.971

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.