MMsINC Database Search


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MMsINC code: MMs00261558

Type: Ionized
Formula: C₁₇H₂₂NO₆-

SMILES:

O(C(C)C)c1ccc(cc1)C(CC(=O)NCC(OCC)=O)C(=O)[O-]

InChI:

InChI=1/C17H23NO6/c1-4-23-16(20)10-18-15(19)9-14(17(21)22)12-5-7-13(8-6-12)24-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,18,19)(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4707 kcal/mol

Physical Properties
Molecular Weight: 336.364 g/mol	logS: -3.04543	SlogP: 0.3767	Reactive groups: 1

Topological Properties
Globularity: 0.0380593	Sterimol/B1: 3.19975	Sterimol/B2: 3.35289	Sterimol/B3: 4.22753
Sterimol/B4: 6.80183	Sterimol/L: 21.4575

Surface and Volume Properties
Accessible surface: 643.549	Positive charged surface: 405.741	Negative charged surface: 237.808	Volume: 323.625
Hydrophobic surface: 412.613	Hydrophilic surface: 230.936

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

search links for this molecule:

Parent related molecule:

MMs00261557
ASINEX-ZINC02056666