MMsINC Database Search


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MMsINC code: MMs03078416

Type: Ionized
Formula: C₁₀H₁₀NO₅-

SMILES:

O(C(C(=O)[O-])=C)C1C=C(C=CC1[NH3+])C(=O)[O-]

InChI:

InChI=1/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.00413 kcal/mol

Physical Properties
Molecular Weight: 224.192 g/mol	logS: -1.5228	SlogP: -3.5082	Reactive groups: 1

Topological Properties
Globularity: 0.100046	Sterimol/B1: 2.45865	Sterimol/B2: 2.53657	Sterimol/B3: 3.33728
Sterimol/B4: 5.96177	Sterimol/L: 12.8681

Surface and Volume Properties
Accessible surface: 396.589	Positive charged surface: 197.269	Negative charged surface: 199.32	Volume: 194.25
Hydrophobic surface: 127.464	Hydrophilic surface: 269.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs03078415
PUBCHEM-ZINC03869292