MMsINC Database Search


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MMsINC code: MMs00894043

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

o1cccc1C(=O)NC(C(C)C)C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C18H19NO5/c1-12(2)16(19-17(21)15-9-6-10-23-15)18(22)24-11-14(20)13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8395 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.52075	SlogP: 2.4601	Reactive groups: 0

Topological Properties
Globularity: 0.0412952	Sterimol/B1: 2.11965	Sterimol/B2: 3.61765	Sterimol/B3: 5.17458
Sterimol/B4: 6.29988	Sterimol/L: 19.2433

Surface and Volume Properties
Accessible surface: 602.549	Positive charged surface: 331.787	Negative charged surface: 270.762	Volume: 311.25
Hydrophobic surface: 463.002	Hydrophilic surface: 139.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.