MMsINC Database Search


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MMsINC code: MMs02020849

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

OC(=O)CCCC(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C15H18N2O3/c1-10-7-12-8-11(5-6-13(12)17-10)9-16-14(18)3-2-4-15(19)20/h5-8,17H,2-4,9H2,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8691 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.09575	SlogP: 2.61382	Reactive groups: 0

Topological Properties
Globularity: 0.0397167	Sterimol/B1: 2.55452	Sterimol/B2: 2.92837	Sterimol/B3: 3.89223
Sterimol/B4: 5.82159	Sterimol/L: 19.3071

Surface and Volume Properties
Accessible surface: 555.382	Positive charged surface: 358.533	Negative charged surface: 191.285	Volume: 267.875
Hydrophobic surface: 373.521	Hydrophilic surface: 181.861

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02020850
IFLAB-ZINC04138133