MMsINC Database Search


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MMsINC code: MMs00111235

Type: Neutral
Formula: C₁₅H₁₇NO₅

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H17NO5/c17-13(11-3-1-2-4-12(11)15(20)21)16-10-7-5-9(6-8-10)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0897 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -2.64799	SlogP: 2.2143	Reactive groups: 0

Topological Properties
Globularity: 0.103325	Sterimol/B1: 3.0626	Sterimol/B2: 3.36045	Sterimol/B3: 4.38686
Sterimol/B4: 6.66908	Sterimol/L: 13.9894

Surface and Volume Properties
Accessible surface: 497.391	Positive charged surface: 320.35	Negative charged surface: 177.041	Volume: 264.5
Hydrophobic surface: 302.678	Hydrophilic surface: 194.713

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00111236
ASINEX-ZINC00293026