MMsINC Database Search


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MMsINC code: MMs01584161

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C19H21NO4/c1-14(10-11-15-6-3-2-4-7-15)20-18(22)13-24-19(23)16-8-5-9-17(21)12-16/h2-9,12,14,21H,10-11,13H2,1H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0491 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.93558	SlogP: 2.68647	Reactive groups: 0

Topological Properties
Globularity: 0.0452645	Sterimol/B1: 2.22778	Sterimol/B2: 2.50703	Sterimol/B3: 4.78895
Sterimol/B4: 7.46119	Sterimol/L: 19.9814

Surface and Volume Properties
Accessible surface: 636.047	Positive charged surface: 383.863	Negative charged surface: 252.184	Volume: 323.5
Hydrophobic surface: 487.397	Hydrophilic surface: 148.65

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.