MMsINC Database Search


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MMsINC code: MMs03545958

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

OC12c3c(-c4c(cccc4)C1O)ccc1c3c(ccc1)C(O)C2O

InChI:

InChI=1/C20H16O4/c21-17-14-7-3-4-10-8-9-12-11-5-1-2-6-13(11)18(22)20(24,19(17)23)16(12)15(10)14/h1-9,17-19,21-24H/t17-,18+,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.377 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.09734	SlogP: 2.6518	Reactive groups: 0

Topological Properties
Globularity: 0.0618306	Sterimol/B1: 3.04815	Sterimol/B2: 3.57895	Sterimol/B3: 3.93701
Sterimol/B4: 6.94376	Sterimol/L: 14.1634

Surface and Volume Properties
Accessible surface: 494.218	Positive charged surface: 282.628	Negative charged surface: 193.213	Volume: 289.625
Hydrophobic surface: 366.224	Hydrophilic surface: 127.994

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.