MMsINC Database Search


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MMsINC code: MMs01981265

Type: Neutral
Formula: C₂₁H₁₄O₆

SMILES:

o1cccc1C(Oc1cc2OC=C(Oc3cc(ccc3)C)C(=O)c2cc1)=O

InChI:

InChI=1/C21H14O6/c1-13-4-2-5-14(10-13)26-19-12-25-18-11-15(7-8-16(18)20(19)22)27-21(23)17-6-3-9-24-17/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.994 kcal/mol

Physical Properties
Molecular Weight: 362.337 g/mol	logS: -6.64008	SlogP: 4.30272	Reactive groups: 1

Topological Properties
Globularity: 0.0418721	Sterimol/B1: 2.20277	Sterimol/B2: 2.35575	Sterimol/B3: 4.5303
Sterimol/B4: 7.56152	Sterimol/L: 19.1582

Surface and Volume Properties
Accessible surface: 617.113	Positive charged surface: 314.67	Negative charged surface: 302.443	Volume: 324.625
Hydrophobic surface: 526.393	Hydrophilic surface: 90.72

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

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.