MMsINC Database Search


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MMsINC code: MMs02391310

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

O=C(N)c1cc(C)c(C(=O)[O-])c(c1)C

InChI:

InChI=1/C10H11NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10(13)14/h3-4H,1-2H3,(H2,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0672 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -2.81469	SlogP: -0.23416	Reactive groups: 0

Topological Properties
Globularity: 0.0501475	Sterimol/B1: 2.43075	Sterimol/B2: 2.77022	Sterimol/B3: 2.77387
Sterimol/B4: 7.07212	Sterimol/L: 11.3848

Surface and Volume Properties
Accessible surface: 379.948	Positive charged surface: 196.327	Negative charged surface: 183.62	Volume: 179.75
Hydrophobic surface: 204.133	Hydrophilic surface: 175.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02391309
NCID-ZINC04557450