MMsINC Database Search


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MMsINC code: MMs03413553

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

OC1C(O)C(O)c2c(c3c4c5c(cc3)cccc5ccc4c2)C1O

InChI:

InChI=1/C20H16O4/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)18(22)20(24)19(17)23/h1-8,17-24H/t17-,18+,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.739 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.75582	SlogP: 2.5772	Reactive groups: 0

Topological Properties
Globularity: 0.0267173	Sterimol/B1: 2.99737	Sterimol/B2: 3.12626	Sterimol/B3: 4.19022
Sterimol/B4: 5.93118	Sterimol/L: 14.7762

Surface and Volume Properties
Accessible surface: 507.327	Positive charged surface: 275.032	Negative charged surface: 199.332	Volume: 290.5
Hydrophobic surface: 349.429	Hydrophilic surface: 157.898

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.