MMsINC Database Search


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MMsINC code: MMs01496969

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

Oc1ccc(cc1)C(OCC(=O)c1cc(n(CCOC)c1C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3999 kcal/mol

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

Topological Properties
Globularity: 0.0269613	Sterimol/B1: 2.39893	Sterimol/B2: 3.21437	Sterimol/B3: 3.83628
Sterimol/B4: 6.94111	Sterimol/L: 20.4372

Surface and Volume Properties
Accessible surface: 620.555	Positive charged surface: 409.903	Negative charged surface: 210.652	Volume: 325.375
Hydrophobic surface: 485.82	Hydrophilic surface: 134.735

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.