MMsINC Database Search


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MMsINC code: MMs00270879

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1C(Cc2c(cccc2)C1=O)(C(=O)Nc1cc(OC)ccc1)C

InChI:

InChI=1/C18H17NO4/c1-18(11-12-6-3-4-9-15(12)16(20)23-18)17(21)19-13-7-5-8-14(10-13)22-2/h3-10H,11H2,1-2H3,(H,19,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.416 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.3245	SlogP: 2.80547	Reactive groups: 0

Topological Properties
Globularity: 0.104335	Sterimol/B1: 2.07306	Sterimol/B2: 3.19578	Sterimol/B3: 4.99623
Sterimol/B4: 8.30362	Sterimol/L: 15.394

Surface and Volume Properties
Accessible surface: 542.07	Positive charged surface: 331.133	Negative charged surface: 210.937	Volume: 290.75
Hydrophobic surface: 444.051	Hydrophilic surface: 98.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.