MMsINC Database Search


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MMsINC code: MMs01232348

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(Cc1c2c(ccc1)cccc2)C(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C20H17NO3/c22-19(13-21-20(23)16-8-2-1-3-9-16)24-14-17-11-6-10-15-7-4-5-12-18(15)17/h1-12H,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5091 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.58496	SlogP: 3.5794	Reactive groups: 1

Topological Properties
Globularity: 0.00293493	Sterimol/B1: 2.3787	Sterimol/B2: 2.3796	Sterimol/B3: 3.82747
Sterimol/B4: 6.16136	Sterimol/L: 19.4256

Surface and Volume Properties
Accessible surface: 596.747	Positive charged surface: 317.774	Negative charged surface: 267.902	Volume: 312.25
Hydrophobic surface: 509.503	Hydrophilic surface: 87.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.