MMsINC Database Search


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MMsINC code: MMs00533348

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H17NO3/c1-14-10-12-15(13-11-14)22-20(23)18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.206 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -6.22457	SlogP: 4.61252	Reactive groups: 0

Topological Properties
Globularity: 0.132963	Sterimol/B1: 3.3112	Sterimol/B2: 5.53347	Sterimol/B3: 5.55459
Sterimol/B4: 6.5798	Sterimol/L: 14.8639

Surface and Volume Properties
Accessible surface: 575.767	Positive charged surface: 333.789	Negative charged surface: 240.858	Volume: 319.25
Hydrophobic surface: 494.574	Hydrophilic surface: 81.193

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

MMs00533349
CHEMBLOCK-ZINC02702312