MMsINC Database Search


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MMsINC code: MMs00757263

Type: Neutral
Formula: C₁₈H₂₂O₇

SMILES:

O(C)c1ccc(cc1)C1C(C(OC)=O)C(O)(CC(=O)C1C(OC)=O)C

InChI:

InChI=1/C18H22O7/c1-18(22)9-12(19)14(16(20)24-3)13(15(18)17(21)25-4)10-5-7-11(23-2)8-6-10/h5-8,13-15,22H,9H2,1-4H3/t13-,14-,15+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.884 kcal/mol

Physical Properties
Molecular Weight: 350.367 g/mol	logS: -2.16093	SlogP: 1.081	Reactive groups: 0

Topological Properties
Globularity: 0.276213	Sterimol/B1: 3.04118	Sterimol/B2: 4.86589	Sterimol/B3: 5.19291
Sterimol/B4: 6.91519	Sterimol/L: 13.5559

Surface and Volume Properties
Accessible surface: 536.043	Positive charged surface: 408.307	Negative charged surface: 127.737	Volume: 311.5
Hydrophobic surface: 405.488	Hydrophilic surface: 130.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.