MMsINC Database Search


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MMsINC code: MMs03452516

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

OC1C=Cc2c(ccc3c2c(c2c(cccc2)c3CO)CO)C1O

InChI:

InChI=1/C20H18O4/c21-9-16-11-3-1-2-4-12(11)17(10-22)19-13-7-8-18(23)20(24)15(13)6-5-14(16)19/h1-8,18,20-24H,9-10H2/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.649 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -4.87938	SlogP: 3.027	Reactive groups: 0

Topological Properties
Globularity: 0.0509369	Sterimol/B1: 3.52641	Sterimol/B2: 3.5469	Sterimol/B3: 4.93247
Sterimol/B4: 6.28287	Sterimol/L: 14.2463

Surface and Volume Properties
Accessible surface: 521.86	Positive charged surface: 325.656	Negative charged surface: 175.715	Volume: 299.375
Hydrophobic surface: 318.16	Hydrophilic surface: 203.7

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.