MMsINC Database Search


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MMsINC code: MMs03456337

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(C(=O)C(N)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15NO2/c16-14(11-12-7-3-1-4-8-12)15(17)18-13-9-5-2-6-10-13/h1-10,14H,11,16H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7956 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.25177	SlogP: 2.16197	Reactive groups: 0

Topological Properties
Globularity: 0.0718029	Sterimol/B1: 3.54246	Sterimol/B2: 3.54614	Sterimol/B3: 3.75179
Sterimol/B4: 4.10209	Sterimol/L: 16.2594

Surface and Volume Properties
Accessible surface: 490.869	Positive charged surface: 283.492	Negative charged surface: 207.377	Volume: 244.375
Hydrophobic surface: 416.452	Hydrophilic surface: 74.417

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.