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NCID-ZINC01602553

MMsINC code: MMs02255389

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1cc(ccc1O)C(=O)CN

InChI:

InChI=1/C8H9NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0337 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.65725	SlogP: 0.2392	Reactive groups: 0

Topological Properties
Globularity: 0.0199113	Sterimol/B1: 2.25348	Sterimol/B2: 2.55442	Sterimol/B3: 2.92515
Sterimol/B4: 4.8589	Sterimol/L: 11.586

Surface and Volume Properties
Accessible surface: 350.897	Positive charged surface: 226.915	Negative charged surface: 123.982	Volume: 152.75
Hydrophobic surface: 154.129	Hydrophilic surface: 196.768

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02255390
NCID-ZINC01602553