MMsINC Database Search


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MMsINC code: MMs01653362

Type: Neutral
Formula: C₂₁H₂₀O₇

SMILES:

O1C(Cc2c(cccc2)C1=O)(C(OCC(=O)c1ccc(OC)cc1OC)=O)C

InChI:

InChI=1/C21H20O7/c1-21(11-13-6-4-5-7-15(13)19(23)28-21)20(24)27-12-17(22)16-9-8-14(25-2)10-18(16)26-3/h4-10H,11-12H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.815 kcal/mol

Physical Properties
Molecular Weight: 384.384 g/mol	logS: -4.88587	SlogP: 2.60147	Reactive groups: 0

Topological Properties
Globularity: 0.0220788	Sterimol/B1: 2.06581	Sterimol/B2: 4.2313	Sterimol/B3: 4.56322
Sterimol/B4: 5.90791	Sterimol/L: 20.4503

Surface and Volume Properties
Accessible surface: 649.927	Positive charged surface: 422.998	Negative charged surface: 226.929	Volume: 352.375
Hydrophobic surface: 505.773	Hydrophilic surface: 144.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.