MMsINC Database Search


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MMsINC code: MMs01580363

Type: Neutral
Formula: C₁₅H₁₉NO₄

SMILES:

Oc1ccc(cc1)C(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C15H19NO4/c1-10(14(18)16-12-4-2-3-5-12)20-15(19)11-6-8-13(17)9-7-11/h6-10,12,17H,2-5H2,1H3,(H,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1285 kcal/mol

Physical Properties
Molecular Weight: 277.32 g/mol	logS: -2.86036	SlogP: 1.9963	Reactive groups: 0

Topological Properties
Globularity: 0.0601063	Sterimol/B1: 2.16738	Sterimol/B2: 2.55593	Sterimol/B3: 4.26679
Sterimol/B4: 6.3905	Sterimol/L: 17.0882

Surface and Volume Properties
Accessible surface: 541.764	Positive charged surface: 347.519	Negative charged surface: 194.245	Volume: 272.5
Hydrophobic surface: 403.732	Hydrophilic surface: 138.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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.