MMsINC Database Search


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MMsINC code: MMs02692371

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)NC(Cc1ccc(O)cc1)C(OC)=O

InChI:

InChI=1/C18H19NO5/c1-23-15-9-5-13(6-10-15)17(21)19-16(18(22)24-2)11-12-3-7-14(20)8-4-12/h3-10,16,20H,11H2,1-2H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5099 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.45698	SlogP: 1.91487	Reactive groups: 0

Topological Properties
Globularity: 0.111621	Sterimol/B1: 2.40202	Sterimol/B2: 5.1824	Sterimol/B3: 6.58047
Sterimol/B4: 7.02822	Sterimol/L: 15.2327

Surface and Volume Properties
Accessible surface: 597.472	Positive charged surface: 394.45	Negative charged surface: 203.022	Volume: 313.125
Hydrophobic surface: 476.051	Hydrophilic surface: 121.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.