MMsINC Database Search


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MMsINC code: MMs03780710

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O1C(O)(c2c3c(cccc3ccc2)C1=O)c1c(O)c(ccc1C)C(C)C

InChI:

InChI=1/C22H20O4/c1-12(2)15-11-10-13(3)19(20(15)23)22(25)17-9-5-7-14-6-4-8-16(18(14)17)21(24)26-22/h4-12,23,25H,1-3H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.319 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -6.69109	SlogP: 4.65252	Reactive groups: 0

Topological Properties
Globularity: 0.330906	Sterimol/B1: 1.969	Sterimol/B2: 4.68551	Sterimol/B3: 5.3553
Sterimol/B4: 8.74959	Sterimol/L: 11.9215

Surface and Volume Properties
Accessible surface: 558.741	Positive charged surface: 329.732	Negative charged surface: 223.571	Volume: 329.875
Hydrophobic surface: 436.81	Hydrophilic surface: 121.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.