MMsINC Database Search


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MMsINC code: MMs01369945

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O1CCCC1CNC(=O)COC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H19NO4/c20-17(19-11-14-7-4-10-22-14)12-23-18(21)16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8-9,14H,4,7,10-12H2,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3283 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.51208	SlogP: 2.2918	Reactive groups: 0

Topological Properties
Globularity: 0.0127182	Sterimol/B1: 2.97201	Sterimol/B2: 3.11219	Sterimol/B3: 3.30514
Sterimol/B4: 6.61273	Sterimol/L: 19.3655

Surface and Volume Properties
Accessible surface: 593.536	Positive charged surface: 386.252	Negative charged surface: 196.213	Volume: 300.75
Hydrophobic surface: 502.062	Hydrophilic surface: 91.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.