MMsINC Database Search


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MMsINC code: MMs00308303

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

O1C(Oc2ccccc2CC=C)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C23H18O3/c1-2-10-17-11-6-9-16-21(17)25-23(18-12-4-3-5-13-18)20-15-8-7-14-19(20)22(24)26-23/h2-9,11-16H,1,10H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.669 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -6.71575	SlogP: 5.17707	Reactive groups: 0

Topological Properties
Globularity: 0.328149	Sterimol/B1: 2.097	Sterimol/B2: 3.18914	Sterimol/B3: 6.81772
Sterimol/B4: 8.52117	Sterimol/L: 12.9806

Surface and Volume Properties
Accessible surface: 578.987	Positive charged surface: 312.957	Negative charged surface: 266.03	Volume: 337.75
Hydrophobic surface: 478.992	Hydrophilic surface: 99.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.