MMsINC Database Search


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MMsINC code: MMs00482070

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(Cc1ccccc1)C(=O)C(N)C

InChI:

InChI=1/C10H13NO2/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8H,7,11H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.678 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.78518	SlogP: 1.3434	Reactive groups: 0

Topological Properties
Globularity: 0.0919121	Sterimol/B1: 2.36407	Sterimol/B2: 2.42886	Sterimol/B3: 4.08639
Sterimol/B4: 4.92015	Sterimol/L: 13.0555

Surface and Volume Properties
Accessible surface: 409.254	Positive charged surface: 254.849	Negative charged surface: 154.405	Volume: 183.25
Hydrophobic surface: 289.869	Hydrophilic surface: 119.385

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.