MMsINC Database Search


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MMsINC code: MMs03699259

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccccc1C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C17H17NO4/c1-22-17(21)14(11-12-7-3-2-4-8-12)18-16(20)13-9-5-6-10-15(13)19/h2-10,14,19H,11H2,1H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2859 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.4066	SlogP: 1.90627	Reactive groups: 0

Topological Properties
Globularity: 0.161149	Sterimol/B1: 2.09983	Sterimol/B2: 3.51371	Sterimol/B3: 4.40736
Sterimol/B4: 10.8375	Sterimol/L: 13.1012

Surface and Volume Properties
Accessible surface: 552.237	Positive charged surface: 340.396	Negative charged surface: 211.841	Volume: 286.625
Hydrophobic surface: 454.541	Hydrophilic surface: 97.696

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.