MMsINC Database Search


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MMsINC code: MMs00011421

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.905 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.73381	SlogP: 2.29637	Reactive groups: 0

Topological Properties
Globularity: 0.11116	Sterimol/B1: 3.60442	Sterimol/B2: 3.66413	Sterimol/B3: 3.72061
Sterimol/B4: 8.95442	Sterimol/L: 15.2328

Surface and Volume Properties
Accessible surface: 587.409	Positive charged surface: 348.549	Negative charged surface: 238.86	Volume: 305.375
Hydrophobic surface: 455.013	Hydrophilic surface: 132.396

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.