MMsINC Database Search


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MMsINC code: MMs02674105

Type: Neutral
Formula: C₉H₁₃NO₂

SMILES:

OC(CCC)c1ccc[n+]([O-])c1

InChI:

InChI=1/C9H13NO2/c1-2-4-9(11)8-5-3-6-10(12)7-8/h3,5-7,9,11H,2,4H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7142 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -1.27525	SlogP: 1.249	Reactive groups: 0

Topological Properties
Globularity: 0.10869	Sterimol/B1: 2.18571	Sterimol/B2: 3.65097	Sterimol/B3: 4.19559
Sterimol/B4: 4.45882	Sterimol/L: 12.3504

Surface and Volume Properties
Accessible surface: 375.105	Positive charged surface: 208.989	Negative charged surface: 166.116	Volume: 170.75
Hydrophobic surface: 272.683	Hydrophilic surface: 102.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.