MMsINC Database Search


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MMsINC code: MMs02293104

Type: Neutral
Formula: C₂₇H₂₄O₃

SMILES:

Oc1ccc(cc1)Cc1cc(cc(c1)Cc1ccc(O)cc1)Cc1ccc(O)cc1

InChI:

InChI=1/C27H24O3/c28-25-7-1-19(2-8-25)13-22-16-23(14-20-3-9-26(29)10-4-20)18-24(17-22)15-21-5-11-27(30)12-6-21/h1-12,16-18,28-30H,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.241 kcal/mol

Physical Properties
Molecular Weight: 396.486 g/mol	logS: -6.64817	SlogP: 5.57571	Reactive groups: 0

Topological Properties
Globularity: 0.111103	Sterimol/B1: 3.05926	Sterimol/B2: 4.62331	Sterimol/B3: 5.06908
Sterimol/B4: 7.47549	Sterimol/L: 16.3873

Surface and Volume Properties
Accessible surface: 696.4	Positive charged surface: 436.037	Negative charged surface: 260.363	Volume: 400.625
Hydrophobic surface: 541.387	Hydrophilic surface: 155.013

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.