MMsINC Database Search


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MMsINC code: MMs01422593

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

Oc1cc(ccc1)C(OCC(=O)c1cc(n(CCOC)c1C)C)=O

InChI:

InChI=1/C18H21NO5/c1-12-9-16(13(2)19(12)7-8-23-3)17(21)11-24-18(22)14-5-4-6-15(20)10-14/h4-6,9-10,20H,7-8,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7477 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -2.61056	SlogP: 2.76304	Reactive groups: 0

Topological Properties
Globularity: 0.0292446	Sterimol/B1: 2.38058	Sterimol/B2: 3.18197	Sterimol/B3: 3.94505
Sterimol/B4: 7.2263	Sterimol/L: 20.2432

Surface and Volume Properties
Accessible surface: 620.975	Positive charged surface: 410.47	Negative charged surface: 210.506	Volume: 322.875
Hydrophobic surface: 485.161	Hydrophilic surface: 135.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.