MMsINC Database Search


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MMsINC code: MMs01072225

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

OC(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C21H17NO3/c23-20(22-18-13-11-17(12-14-18)21(24)25)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.013 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.0282	SlogP: 4.1554	Reactive groups: 0

Topological Properties
Globularity: 0.141219	Sterimol/B1: 2.33359	Sterimol/B2: 4.1198	Sterimol/B3: 4.29463
Sterimol/B4: 9.17341	Sterimol/L: 15.0085

Surface and Volume Properties
Accessible surface: 588.403	Positive charged surface: 320.22	Negative charged surface: 268.184	Volume: 322.25
Hydrophobic surface: 465.608	Hydrophilic surface: 122.795

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

MMs01072226
CHEMSTAR-ZINC00031385