MMsINC Database Search


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MMsINC code: MMs00581310

Type: Neutral
Formula: C₂₂H₃₀O₇

SMILES:

O(CCC)c1ccc(cc1)C(C(C(=O)C)C(OCC)=O)C(C(=O)C)C(OCC)=O

InChI:

InChI=1/C22H30O7/c1-6-13-29-17-11-9-16(10-12-17)20(18(14(4)23)21(25)27-7-2)19(15(5)24)22(26)28-8-3/h9-12,18-20H,6-8,13H2,1-5H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.378 kcal/mol

Physical Properties
Molecular Weight: 406.475 g/mol	logS: -3.53497	SlogP: 3.0956	Reactive groups: 0

Topological Properties
Globularity: 0.180433	Sterimol/B1: 3.94139	Sterimol/B2: 4.30414	Sterimol/B3: 5.91123
Sterimol/B4: 8.07001	Sterimol/L: 18.4367

Surface and Volume Properties
Accessible surface: 686.562	Positive charged surface: 461.627	Negative charged surface: 224.935	Volume: 396.75
Hydrophobic surface: 534.019	Hydrophilic surface: 152.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.