MMsINC Database Search


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MMsINC code: MMs02216544

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(C(=O)N)c1ccccc1)C

InChI:

InChI=1/C9H11NO2/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H2,10,11)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0689 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.77964	SlogP: 0.9549	Reactive groups: 0

Topological Properties
Globularity: 0.199447	Sterimol/B1: 2.4599	Sterimol/B2: 2.56214	Sterimol/B3: 4.12588
Sterimol/B4: 5.61779	Sterimol/L: 10.8596

Surface and Volume Properties
Accessible surface: 364.127	Positive charged surface: 240.439	Negative charged surface: 123.688	Volume: 164.5
Hydrophobic surface: 270.551	Hydrophilic surface: 93.576

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.