MMsINC Database Search


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MMsINC code: MMs02285487

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

Oc1cc(ccc1O)\C=C\C(OCCc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C21H18O4/c22-19-10-8-15(14-20(19)23)9-11-21(24)25-13-12-17-6-3-5-16-4-1-2-7-18(16)17/h1-11,14,22-23H,12-13H2/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4193 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -5.25578	SlogP: 4.05007	Reactive groups: 0

Topological Properties
Globularity: 0.0432075	Sterimol/B1: 2.46383	Sterimol/B2: 3.84623	Sterimol/B3: 3.89496
Sterimol/B4: 7.17708	Sterimol/L: 19.3922

Surface and Volume Properties
Accessible surface: 621.437	Positive charged surface: 338.063	Negative charged surface: 273.435	Volume: 322.5
Hydrophobic surface: 481.306	Hydrophilic surface: 140.131

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.