MMsINC Database Search


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MMsINC code: MMs01430798

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C18H19NO4/c1-12-4-3-5-13(2)17(12)19-16(21)11-23-18(22)15-8-6-14(10-20)7-9-15/h3-9,20H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3634 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.855	SlogP: 2.85764	Reactive groups: 0

Topological Properties
Globularity: 0.0433343	Sterimol/B1: 2.17208	Sterimol/B2: 2.67244	Sterimol/B3: 4.84396
Sterimol/B4: 6.14584	Sterimol/L: 18.0775

Surface and Volume Properties
Accessible surface: 583.084	Positive charged surface: 362.654	Negative charged surface: 220.43	Volume: 303.125
Hydrophobic surface: 451.193	Hydrophilic surface: 131.891

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.