MMsINC Database Search


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MMsINC code: MMs00000550

Type: Ionized
Formula: C₁₁H₁₄NO₃-

SMILES:

O(CC)c1ccc(cc1C(N)C(=O)[O-])C

InChI:

InChI=1/C11H15NO3/c1-3-15-9-5-4-7(2)6-8(9)10(12)11(13)14/h4-6,10H,3,12H2,1-2H3,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0724 kcal/mol

Physical Properties
Molecular Weight: 208.237 g/mol	logS: -2.1576	SlogP: 0.23892	Reactive groups: 0

Topological Properties
Globularity: 0.0955077	Sterimol/B1: 3.27293	Sterimol/B2: 3.40256	Sterimol/B3: 3.51978
Sterimol/B4: 5.88247	Sterimol/L: 11.8925

Surface and Volume Properties
Accessible surface: 414.985	Positive charged surface: 251.733	Negative charged surface: 163.252	Volume: 205.125
Hydrophobic surface: 268.489	Hydrophilic surface: 146.496

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:

MMs00000549
ACDBLOCKS-ZINC02533952