MMsINC Database Search


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MMsINC code: MMs00302342

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

o1c2c(c(C)c1C(OCCOC)=O)C(=O)CC(C2)c1ccc(OC)cc1OC

InChI:

InChI=1/C21H24O7/c1-12-19-16(22)9-13(15-6-5-14(25-3)11-17(15)26-4)10-18(19)28-20(12)21(23)27-8-7-24-2/h5-6,11,13H,7-10H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.487 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -4.1496	SlogP: 3.32109	Reactive groups: 0

Topological Properties
Globularity: 0.0992903	Sterimol/B1: 2.12264	Sterimol/B2: 3.80469	Sterimol/B3: 5.99753
Sterimol/B4: 9.48406	Sterimol/L: 18.8591

Surface and Volume Properties
Accessible surface: 689.223	Positive charged surface: 531.98	Negative charged surface: 157.243	Volume: 365.5
Hydrophobic surface: 587.376	Hydrophilic surface: 101.847

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.