MMsINC Database Search


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MMsINC code: MMs03547485

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

OC1C(O)C(O)c2c(c3c(cc4c5c(ccc4c3)cccc5)cc2)C1O

InChI:

InChI=1/C22H18O4/c23-19-15-8-7-13-9-16-12(6-5-11-3-1-2-4-14(11)16)10-17(13)18(15)20(24)22(26)21(19)25/h1-10,19-26H/t19-,20+,21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.081 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -6.30432	SlogP: 3.1394	Reactive groups: 0

Topological Properties
Globularity: 0.0219056	Sterimol/B1: 2.99655	Sterimol/B2: 3.13588	Sterimol/B3: 4.66934
Sterimol/B4: 5.02523	Sterimol/L: 17.0123

Surface and Volume Properties
Accessible surface: 558.804	Positive charged surface: 304.495	Negative charged surface: 221.909	Volume: 320
Hydrophobic surface: 399.707	Hydrophilic surface: 159.097

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

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.