MMsINC Database Search


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MMsINC code: MMs02960033

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O(CC)c1ccc(cc1)C(=O)CCNC(C(O)=O)CO

InChI:

InChI=1/C14H19NO5/c1-2-20-11-5-3-10(4-6-11)13(17)7-8-15-12(9-16)14(18)19/h3-6,12,15-16H,2,7-9H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8281 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -1.50954	SlogP: 0.6932	Reactive groups: 0

Topological Properties
Globularity: 0.0358222	Sterimol/B1: 2.9751	Sterimol/B2: 3.02902	Sterimol/B3: 3.95357
Sterimol/B4: 5.62186	Sterimol/L: 18.1628

Surface and Volume Properties
Accessible surface: 553.371	Positive charged surface: 372.894	Negative charged surface: 180.477	Volume: 268.875
Hydrophobic surface: 338.695	Hydrophilic surface: 214.676

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.