MMsINC Database Search


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MMsINC code: MMs03283735

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O1Cc2c(c[nH+]c(C)c2[O-])C1C

InChI:

InChI=1/C9H11NO2/c1-5-9(11)8-4-12-6(2)7(8)3-10-5/h3,6,11H,4H2,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6449 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -0.88005	SlogP: 1.90602	Reactive groups: 0

Topological Properties
Globularity: 0.0837249	Sterimol/B1: 2.77273	Sterimol/B2: 3.11539	Sterimol/B3: 4.00906
Sterimol/B4: 4.36805	Sterimol/L: 10.9511

Surface and Volume Properties
Accessible surface: 348.894	Positive charged surface: 239.281	Negative charged surface: 109.612	Volume: 160.5
Hydrophobic surface: 217.717	Hydrophilic surface: 131.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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: no related molecules available.