MMsINC Database Search


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MMsINC code: MMs02292338

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O1c2c(C3C1c1c(OC3)cc(O)cc1)ccc(OC)c2CC=C(C)C

InChI:

InChI=1/C21H22O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,17,21-22H,6,11H2,1-3H3/t17-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2692 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -4.9682	SlogP: 4.61467	Reactive groups: 0

Topological Properties
Globularity: 0.118476	Sterimol/B1: 2.70309	Sterimol/B2: 2.8201	Sterimol/B3: 4.82521
Sterimol/B4: 8.93092	Sterimol/L: 16.2098

Surface and Volume Properties
Accessible surface: 595.723	Positive charged surface: 427.131	Negative charged surface: 168.592	Volume: 333.125
Hydrophobic surface: 518.651	Hydrophilic surface: 77.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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.