MMsINC Database Search


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MMsINC code: MMs00502030

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(CC(O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO4/c1-12-6-8-14(9-7-12)23-11-13(20)10-19-17(21)15-4-2-3-5-16(15)18(19)22/h2-9,13,20H,10-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0442 kcal/mol

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

Topological Properties
Globularity: 0.0440175	Sterimol/B1: 3.32356	Sterimol/B2: 3.9462	Sterimol/B3: 3.9937
Sterimol/B4: 4.05381	Sterimol/L: 18.954

Surface and Volume Properties
Accessible surface: 569.103	Positive charged surface: 329.248	Negative charged surface: 239.856	Volume: 297
Hydrophobic surface: 459.935	Hydrophilic surface: 109.168

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.