MMsINC Database Search


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MMsINC code: MMs00483200

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

OC(=O)C(NC=O)c1ccccc1

InChI:

InChI=1/C9H9NO3/c11-6-10-8(9(12)13)7-4-2-1-3-5-7/h1-6,8H,(H,10,11)(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2928 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.42313	SlogP: 0.6538	Reactive groups: 0

Topological Properties
Globularity: 0.209052	Sterimol/B1: 3.07496	Sterimol/B2: 3.15564	Sterimol/B3: 3.41907
Sterimol/B4: 4.53679	Sterimol/L: 10.9472

Surface and Volume Properties
Accessible surface: 369.67	Positive charged surface: 210.566	Negative charged surface: 159.104	Volume: 165
Hydrophobic surface: 210.742	Hydrophilic surface: 158.928

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00483201
BACHEM-ZINC02506595