MMsINC Database Search


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MMsINC code: MMs01480940

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)c1cc(n(CCC)c1C)C)=O

InChI:

InChI=1/C18H21NO4/c1-4-9-19-12(2)10-16(13(19)3)17(21)11-23-18(22)14-5-7-15(20)8-6-14/h5-8,10,20H,4,9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8664 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -2.9969	SlogP: 3.52664	Reactive groups: 0

Topological Properties
Globularity: 0.0172011	Sterimol/B1: 2.47592	Sterimol/B2: 2.93782	Sterimol/B3: 3.47737
Sterimol/B4: 6.0756	Sterimol/L: 19.4465

Surface and Volume Properties
Accessible surface: 597.842	Positive charged surface: 371.768	Negative charged surface: 226.074	Volume: 313.875
Hydrophobic surface: 446.226	Hydrophilic surface: 151.616

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.