MMsINC Database Search


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MMsINC code: MMs00501344

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(CC(O)CN1C(=O)c2c(cccc2)C1=O)c1cc(ccc1)C

InChI:

InChI=1/C18H17NO4/c1-12-5-4-6-14(9-12)23-11-13(20)10-19-17(21)15-7-2-3-8-16(15)18(19)22/h2-9,13,20H,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1765 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.05083	SlogP: 2.03092	Reactive groups: 0

Topological Properties
Globularity: 0.0506596	Sterimol/B1: 2.24408	Sterimol/B2: 3.63521	Sterimol/B3: 4.28602
Sterimol/B4: 5.87035	Sterimol/L: 18.4588

Surface and Volume Properties
Accessible surface: 569.472	Positive charged surface: 330.433	Negative charged surface: 239.038	Volume: 297.375
Hydrophobic surface: 456.893	Hydrophilic surface: 112.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.