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OAKWOOD-ZINC02537693

MMsINC code: MMs02545425

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

o1nc(c2CCCCCc12)C(O)=O

InChI:

InChI=1/C9H11NO3/c11-9(12)8-6-4-2-1-3-5-7(6)13-10-8/h1-5H2,(H,11,12)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2323 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.75758	SlogP: 1.64164	Reactive groups: 0

Topological Properties
Globularity: 0.101199	Sterimol/B1: 2.87738	Sterimol/B2: 2.8911	Sterimol/B3: 3.26875
Sterimol/B4: 4.92796	Sterimol/L: 11.3017

Surface and Volume Properties
Accessible surface: 349.415	Positive charged surface: 225.747	Negative charged surface: 123.668	Volume: 165.25
Hydrophobic surface: 219.69	Hydrophilic surface: 129.725

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02545426
OAKWOOD-ZINC02537693