MMsINC Database Search


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MMsINC code: MMs00374988

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O=C1N(C(Cc2ccccc2)C(O)=O)C(=O)C2C1CCCC2

InChI:

InChI=1/C17H19NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2,(H,21,22)/t12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0474 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.11426	SlogP: 1.85747	Reactive groups: 0

Topological Properties
Globularity: 0.163173	Sterimol/B1: 2.54782	Sterimol/B2: 3.5482	Sterimol/B3: 4.3034
Sterimol/B4: 9.27788	Sterimol/L: 12.4106

Surface and Volume Properties
Accessible surface: 499.102	Positive charged surface: 304.797	Negative charged surface: 194.306	Volume: 283.5
Hydrophobic surface: 365.713	Hydrophilic surface: 133.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00374989
ASINEX-ZINC04825486