MMsINC Database Search


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MMsINC code: MMs02257018

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

O(C)c1cc(N)c(cc1)C(O)=O

InChI:

InChI=1/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2839 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -1.12554	SlogP: 0.9756	Reactive groups: 0

Topological Properties
Globularity: 0.0119432	Sterimol/B1: 2.36833	Sterimol/B2: 2.38198	Sterimol/B3: 3.6688
Sterimol/B4: 4.41747	Sterimol/L: 11.4574

Surface and Volume Properties
Accessible surface: 350.493	Positive charged surface: 243.787	Negative charged surface: 106.706	Volume: 153.125
Hydrophobic surface: 199.507	Hydrophilic surface: 150.986

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02257019
NCID-ZINC01604577