MMsINC Database Search


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MMsINC code: MMs02144422

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CO)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9358 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.68756	SlogP: 1.8783	Reactive groups: 0

Topological Properties
Globularity: 0.0386748	Sterimol/B1: 2.9189	Sterimol/B2: 3.45414	Sterimol/B3: 3.67088
Sterimol/B4: 7.97882	Sterimol/L: 15.4967

Surface and Volume Properties
Accessible surface: 572.947	Positive charged surface: 380.707	Negative charged surface: 182.226	Volume: 299.875
Hydrophobic surface: 445.226	Hydrophilic surface: 127.721

Pharmacophoric Properties
Hydrogen bond donors: 3	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.