MMsINC Database Search


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MMsINC code: MMs01036922

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(CCN1c2c(cc(cc2)C)C(=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H17NO4/c1-12-3-8-16-15(11-12)17(20)18(21)19(16)9-10-23-14-6-4-13(22-2)5-7-14/h3-8,11H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1875 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.30375	SlogP: 2.61192	Reactive groups: 0

Topological Properties
Globularity: 0.107779	Sterimol/B1: 2.49419	Sterimol/B2: 3.18889	Sterimol/B3: 5.06956
Sterimol/B4: 7.26908	Sterimol/L: 16.9788

Surface and Volume Properties
Accessible surface: 565.553	Positive charged surface: 354.914	Negative charged surface: 210.639	Volume: 296
Hydrophobic surface: 469.026	Hydrophilic surface: 96.527

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.