MMsINC Database Search


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MMsINC code: MMs03172049

Type: Neutral
Formula: C₃₀H₂₆O₂

SMILES:

Oc1ccc2c(cccc2)c1C(c1c2c(ccc1O)cccc2)c1ccc(cc1)C(C)C

InChI:

InChI=1/C30H26O2/c1-19(2)20-11-13-23(14-12-20)28(29-24-9-5-3-7-21(24)15-17-26(29)31)30-25-10-6-4-8-22(25)16-18-27(30)32/h3-19,28,31-32H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.515 kcal/mol

Physical Properties
Molecular Weight: 418.536 g/mol	logS: -9.36649	SlogP: 7.7078	Reactive groups: 0

Topological Properties
Globularity: 0.15803	Sterimol/B1: 4.34727	Sterimol/B2: 5.03637	Sterimol/B3: 5.54859
Sterimol/B4: 8.09862	Sterimol/L: 15.8719

Surface and Volume Properties
Accessible surface: 658.256	Positive charged surface: 389.712	Negative charged surface: 258.662	Volume: 421
Hydrophobic surface: 586.068	Hydrophilic surface: 72.188

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.