MMsINC Database Search


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MMsINC code: MMs03029411

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

O(N)C(C)c1ccccc1

InChI:

InChI=1/C8H11NO/c1-7(10-9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7984 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.91421	SlogP: 1.7334	Reactive groups: 0

Topological Properties
Globularity: 0.179128	Sterimol/B1: 2.18548	Sterimol/B2: 2.8306	Sterimol/B3: 4.426
Sterimol/B4: 4.49857	Sterimol/L: 10.8039

Surface and Volume Properties
Accessible surface: 341.206	Positive charged surface: 214.023	Negative charged surface: 127.182	Volume: 146.25
Hydrophobic surface: 246.869	Hydrophilic surface: 94.337

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.