MMsINC Database Search


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MMsINC code: MMs01923036

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CN1CCCC1

InChI:

InChI=1/C18H17NO3/c20-16-8-7-13-12-5-1-2-6-14(12)18(21)22-17(13)15(16)11-19-9-3-4-10-19/h1-2,5-8,20H,3-4,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.969 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.75344	SlogP: 3.454	Reactive groups: 0

Topological Properties
Globularity: 0.0614301	Sterimol/B1: 3.44567	Sterimol/B2: 3.83179	Sterimol/B3: 4.82933
Sterimol/B4: 5.33982	Sterimol/L: 14.876

Surface and Volume Properties
Accessible surface: 510.714	Positive charged surface: 318.67	Negative charged surface: 181.352	Volume: 281.375
Hydrophobic surface: 422.888	Hydrophilic surface: 87.826

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01923037
IBS-ZINC05111510