MMsINC Database Search


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MMsINC code: MMs01940956

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C18H22N2O4/c1-3-24-18(22)12-6-8-20(9-7-12)17(21)16-10-13-4-5-14(23-2)11-15(13)19-16/h4-5,10-12,19H,3,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.972 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.96246	SlogP: 2.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0435509	Sterimol/B1: 2.06391	Sterimol/B2: 3.22514	Sterimol/B3: 3.63393
Sterimol/B4: 8.66597	Sterimol/L: 17.7394

Surface and Volume Properties
Accessible surface: 607.076	Positive charged surface: 427.099	Negative charged surface: 174.283	Volume: 316.5
Hydrophobic surface: 491.372	Hydrophilic surface: 115.704

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: no related molecules available.