MMsINC Database Search


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MMsINC code: MMs00709376

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O1C(=O)C(=Cc2c3c([nH]c2)cccc3)C(OC1(CCCC)C)=O

InChI:

InChI=1/C18H19NO4/c1-3-4-9-18(2)22-16(20)14(17(21)23-18)10-12-11-19-15-8-6-5-7-13(12)15/h5-8,10-11,19H,3-4,9H2,1-2H3/b14-10-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3576 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -5.07152	SlogP: 3.5577	Reactive groups: 0

Topological Properties
Globularity: 0.0769704	Sterimol/B1: 2.16883	Sterimol/B2: 2.7304	Sterimol/B3: 4.61415
Sterimol/B4: 7.38613	Sterimol/L: 16.8208

Surface and Volume Properties
Accessible surface: 564.984	Positive charged surface: 326.141	Negative charged surface: 232.862	Volume: 299.5
Hydrophobic surface: 404.163	Hydrophilic surface: 160.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.