MMsINC Database Search


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MMsINC code: MMs02817739

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O1CCC(O)C1(O)c1ncccc1

InChI:

InChI=1/C9H11NO3/c11-8-4-6-13-9(8,12)7-3-1-2-5-10-7/h1-3,5,8,11-12H,4,6H2/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7372 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.39735	SlogP: 0.3194	Reactive groups: 0

Topological Properties
Globularity: 0.14533	Sterimol/B1: 2.8506	Sterimol/B2: 3.26154	Sterimol/B3: 3.6025
Sterimol/B4: 4.82357	Sterimol/L: 10.9177

Surface and Volume Properties
Accessible surface: 368.178	Positive charged surface: 264.672	Negative charged surface: 103.506	Volume: 167.375
Hydrophobic surface: 275.73	Hydrophilic surface: 92.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.