MMsINC Database Search


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MMsINC code: MMs02270070

Type: Neutral
Formula: C₂₉H₂₂O₃

SMILES:

O(C(=O)C(C)c1ccccc1)c1ccc2c(cccc2)c1-c1c2c(ccc1O)cccc2

InChI:

InChI=1/C29H22O3/c1-19(20-9-3-2-4-10-20)29(31)32-26-18-16-22-12-6-8-14-24(22)28(26)27-23-13-7-5-11-21(23)15-17-25(27)30/h2-19,30H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.095 kcal/mol

Physical Properties
Molecular Weight: 418.492 g/mol	logS: -9.58237	SlogP: 7.0747	Reactive groups: 0

Topological Properties
Globularity: 0.250631	Sterimol/B1: 2.57126	Sterimol/B2: 3.3501	Sterimol/B3: 6.90044
Sterimol/B4: 8.2602	Sterimol/L: 15.6606

Surface and Volume Properties
Accessible surface: 651.696	Positive charged surface: 380.246	Negative charged surface: 263.528	Volume: 411.875
Hydrophobic surface: 587.764	Hydrophilic surface: 63.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.