MMsINC Database Search


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MMsINC code: MMs01584734

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)NC(CC)CC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0767 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.51307	SlogP: 3.007	Reactive groups: 0

Topological Properties
Globularity: 0.0542099	Sterimol/B1: 2.41392	Sterimol/B2: 2.93828	Sterimol/B3: 5.73918
Sterimol/B4: 7.11403	Sterimol/L: 17.3149

Surface and Volume Properties
Accessible surface: 595.452	Positive charged surface: 378.997	Negative charged surface: 204.518	Volume: 309.875
Hydrophobic surface: 450.069	Hydrophilic surface: 145.383

Pharmacophoric Properties
Hydrogen bond donors: 2	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.