MMsINC Database Search


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MMsINC code: MMs01868310

Type: Ionized
Formula: C₁₇H₁₈NO₅-

SMILES:

Oc1ccc(cc1)CC(N1C(=O)C2C(CCCC2)C1=O)C(=O)[O-]

InChI:

InChI=1/C17H19NO5/c19-11-7-5-10(6-8-11)9-14(17(22)23)18-15(20)12-3-1-2-4-13(12)16(18)21/h5-8,12-14,19H,1-4,9H2,(H,22,23)/p-1/t12-,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9595 kcal/mol

Physical Properties
Molecular Weight: 316.333 g/mol	logS: -3.01276	SlogP: 0.22837	Reactive groups: 0

Topological Properties
Globularity: 0.186629	Sterimol/B1: 3.41431	Sterimol/B2: 4.65277	Sterimol/B3: 5.30622
Sterimol/B4: 5.35842	Sterimol/L: 13.2794

Surface and Volume Properties
Accessible surface: 507.122	Positive charged surface: 307.876	Negative charged surface: 199.246	Volume: 290.375
Hydrophobic surface: 341.85	Hydrophilic surface: 165.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01868309
IBS-ZINC02450422