MMsINC Database Search


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MMsINC code: MMs00104762

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

OC(=O)CCC(=O)Nc1ccc(cc1)\C=C\C(=O)C1CC1

InChI:

InChI=1/C16H17NO4/c18-14(12-4-5-12)8-3-11-1-6-13(7-2-11)17-15(19)9-10-16(20)21/h1-3,6-8,12H,4-5,9-10H2,(H,17,19)(H,20,21)/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9009 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.46624	SlogP: 2.4822	Reactive groups: 1

Topological Properties
Globularity: 0.0166473	Sterimol/B1: 2.16415	Sterimol/B2: 2.5369	Sterimol/B3: 3.74314
Sterimol/B4: 5.24617	Sterimol/L: 20.2309

Surface and Volume Properties
Accessible surface: 564.333	Positive charged surface: 329.036	Negative charged surface: 235.297	Volume: 277.75
Hydrophobic surface: 349.745	Hydrophilic surface: 214.588

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

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

MMs00104763
ASINEX-ZINC00271854