MMsINC Database Search


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MMsINC code: MMs02257236

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O(C(OCCCC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C14H15NO3/c1-2-3-10-17-14(16)18-12-8-4-6-11-7-5-9-15-13(11)12/h4-9H,2-3,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1921 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.4406	SlogP: 3.5503	Reactive groups: 0

Topological Properties
Globularity: 0.0277503	Sterimol/B1: 2.89473	Sterimol/B2: 2.94902	Sterimol/B3: 4.66327
Sterimol/B4: 5.16893	Sterimol/L: 16.0222

Surface and Volume Properties
Accessible surface: 488.56	Positive charged surface: 328.96	Negative charged surface: 155.604	Volume: 241.875
Hydrophobic surface: 406.778	Hydrophilic surface: 81.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.