MMsINC Database Search


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MMsINC code: MMs02364801

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

Oc1cc(NC(=O)C(CCCC)C)ccc1

InChI:

InChI=1/C13H19NO2/c1-3-4-6-10(2)13(16)14-11-7-5-8-12(15)9-11/h5,7-10,15H,3-4,6H2,1-2H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.723 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.18158	SlogP: 3.157	Reactive groups: 0

Topological Properties
Globularity: 0.0470487	Sterimol/B1: 2.57289	Sterimol/B2: 3.90861	Sterimol/B3: 3.91241
Sterimol/B4: 4.12482	Sterimol/L: 16.0208

Surface and Volume Properties
Accessible surface: 480.428	Positive charged surface: 325.251	Negative charged surface: 155.177	Volume: 233.125
Hydrophobic surface: 354.605	Hydrophilic surface: 125.823

Pharmacophoric Properties
Hydrogen bond donors: 2	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.