MMsINC Database Search


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MMsINC code: MMs02372918

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1C2C(c3c1cc(OC(=O)C)cc3)COc1cc(OC)c(cc12)CC=C(C)C

InChI:

InChI=1/C23H24O5/c1-13(2)5-6-15-9-18-21(11-20(15)25-4)26-12-19-17-8-7-16(27-14(3)24)10-22(17)28-23(18)19/h5,7-11,19,23H,6,12H2,1-4H3/t19-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.306 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -5.68367	SlogP: 4.83437	Reactive groups: 0

Topological Properties
Globularity: 0.0673136	Sterimol/B1: 2.8292	Sterimol/B2: 3.25423	Sterimol/B3: 4.69232
Sterimol/B4: 6.79193	Sterimol/L: 19.3687

Surface and Volume Properties
Accessible surface: 668.351	Positive charged surface: 462.704	Negative charged surface: 205.647	Volume: 369.625
Hydrophobic surface: 598.653	Hydrophilic surface: 69.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.