MMsINC Database Search


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MMsINC code: MMs01309404

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(c1ccc(cc1)C)c1ccc(OCC(=O)NC(C(=O)[O-])C)cc1

InChI:

InChI=1/C18H19NO5/c1-12-3-5-15(6-4-12)24-16-9-7-14(8-10-16)23-11-17(20)19-13(2)18(21)22/h3-10,13H,11H2,1-2H3,(H,19,20)(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3509 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -4.44796	SlogP: 1.42072	Reactive groups: 0

Topological Properties
Globularity: 0.034263	Sterimol/B1: 2.59582	Sterimol/B2: 3.17622	Sterimol/B3: 3.94222
Sterimol/B4: 7.41292	Sterimol/L: 19.2728

Surface and Volume Properties
Accessible surface: 613.451	Positive charged surface: 349.661	Negative charged surface: 263.79	Volume: 313.375
Hydrophobic surface: 461.16	Hydrophilic surface: 152.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01309403
ENAMINE-ZINC03215217