MMsINC Database Search


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MMsINC code: MMs00486642

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CC1C(=O)N(C2CCCCC2)C(=O)NC1=O

InChI:

InChI=1/C18H22N2O4/c1-24-14-9-7-12(8-10-14)11-15-16(21)19-18(23)20(17(15)22)13-5-3-2-4-6-13/h7-10,13,15H,2-6,11H2,1H3,(H,19,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0004 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.52917	SlogP: 2.26497	Reactive groups: 0

Topological Properties
Globularity: 0.0515434	Sterimol/B1: 3.07124	Sterimol/B2: 3.3026	Sterimol/B3: 4.08314
Sterimol/B4: 4.46092	Sterimol/L: 18.7421

Surface and Volume Properties
Accessible surface: 558.303	Positive charged surface: 396.872	Negative charged surface: 161.432	Volume: 308.75
Hydrophobic surface: 442.125	Hydrophilic surface: 116.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.