MMsINC Database Search


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MMsINC code: MMs02893840

Type: Ionized
Formula: C₉H₈NO₅-

SMILES:

Oc1ccc(O)cc1C(=O)NCC(=O)[O-]

InChI:

InChI=1/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8263 kcal/mol

Physical Properties
Molecular Weight: 210.165 g/mol	logS: -1.0634	SlogP: -1.4225	Reactive groups: 0

Topological Properties
Globularity: 0.00903523	Sterimol/B1: 2.37179	Sterimol/B2: 2.37851	Sterimol/B3: 4.11937
Sterimol/B4: 4.87869	Sterimol/L: 13.0421

Surface and Volume Properties
Accessible surface: 387.033	Positive charged surface: 199.062	Negative charged surface: 187.971	Volume: 175.625
Hydrophobic surface: 171.694	Hydrophilic surface: 215.339

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02893839
PUBCHEM-ZINC02527899