MMsINC Database Search


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MMsINC code: MMs01777793

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(Cc1ccccc1)C(=O)CCCN

InChI:

InChI=1/C11H15NO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7028 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.54166	SlogP: 1.7351	Reactive groups: 1

Topological Properties
Globularity: 0.0551372	Sterimol/B1: 2.14407	Sterimol/B2: 3.60925	Sterimol/B3: 3.66288
Sterimol/B4: 4.21413	Sterimol/L: 15.5776

Surface and Volume Properties
Accessible surface: 448.41	Positive charged surface: 304.246	Negative charged surface: 144.164	Volume: 199.625
Hydrophobic surface: 336.028	Hydrophilic surface: 112.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01777794
IBS-ZINC01828081