MMsINC Database Search


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MMsINC code: MMs00270094

Type: Neutral
Formula: C₂₇H₂₂O₄

SMILES:

O1c2c(C=CC1(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cc(O)ccc1cc2

InChI:

InChI=1/C27H22O4/c1-29-22-10-5-19(6-11-22)27(20-7-12-23(30-2)13-8-20)16-15-24-25-17-21(28)9-3-18(25)4-14-26(24)31-27/h3-17,28H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.801 kcal/mol

Physical Properties
Molecular Weight: 410.469 g/mol	logS: -7.21597	SlogP: 6.2235	Reactive groups: 0

Topological Properties
Globularity: 0.16615	Sterimol/B1: 2.50374	Sterimol/B2: 4.24975	Sterimol/B3: 4.78462
Sterimol/B4: 9.84149	Sterimol/L: 18.2489

Surface and Volume Properties
Accessible surface: 673.864	Positive charged surface: 434.645	Negative charged surface: 229.27	Volume: 396.25
Hydrophobic surface: 594.654	Hydrophilic surface: 79.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.