MMsINC Database Search


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MMsINC code: MMs03039144

Type: Ionized
Formula: C₁₁H₁₄NO₄-

SMILES:

O(C)c1cc(ccc1OC)C(N)(C(=O)[O-])C

InChI:

InChI=1/C11H15NO4/c1-11(12,10(13)14)7-4-5-8(15-2)9(6-7)16-3/h4-6H,12H2,1-3H3,(H,13,14)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4144 kcal/mol

Physical Properties
Molecular Weight: 224.236 g/mol	logS: -1.73406	SlogP: -0.0609	Reactive groups: 0

Topological Properties
Globularity: 0.102235	Sterimol/B1: 2.44825	Sterimol/B2: 2.76887	Sterimol/B3: 4.50311
Sterimol/B4: 6.77191	Sterimol/L: 12.3269

Surface and Volume Properties
Accessible surface: 435.775	Positive charged surface: 304.112	Negative charged surface: 131.663	Volume: 213.25
Hydrophobic surface: 292.011	Hydrophilic surface: 143.764

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

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Parent related molecule:

MMs03039143
PUBCHEM-ZINC03677034