MMsINC Database Search


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MMsINC code: MMs00264318

Type: Neutral
Formula: C₁₈H₂₃NO₆

SMILES:

O(C)c1cc(ccc1OC)C(CCC(OC)=O)(CCC(OC)=O)C#N

InChI:

InChI=1/C18H23NO6/c1-22-14-6-5-13(11-15(14)23-2)18(12-19,9-7-16(20)24-3)10-8-17(21)25-4/h5-6,11H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.004 kcal/mol

Physical Properties
Molecular Weight: 349.383 g/mol	logS: -2.63088	SlogP: 2.37158	Reactive groups: 1

Topological Properties
Globularity: 0.14164	Sterimol/B1: 2.43959	Sterimol/B2: 5.18358	Sterimol/B3: 6.63033
Sterimol/B4: 9.63302	Sterimol/L: 16.5445

Surface and Volume Properties
Accessible surface: 633.392	Positive charged surface: 475.277	Negative charged surface: 158.115	Volume: 333.25
Hydrophobic surface: 482.826	Hydrophilic surface: 150.566

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