MMsINC Database Search


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MMsINC code: MMs00629988

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O(C(C(=O)c1ccc(cc1)C)c1ccccc1)C(=O)c1ccncc1

InChI:

InChI=1/C21H17NO3/c1-15-7-9-16(10-8-15)19(23)20(17-5-3-2-4-6-17)25-21(24)18-11-13-22-14-12-18/h2-14,20H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5389 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -4.84954	SlogP: 4.26652	Reactive groups: 0

Topological Properties
Globularity: 0.120292	Sterimol/B1: 2.39116	Sterimol/B2: 3.40614	Sterimol/B3: 4.46438
Sterimol/B4: 7.99978	Sterimol/L: 16.6385

Surface and Volume Properties
Accessible surface: 598.099	Positive charged surface: 349.334	Negative charged surface: 248.765	Volume: 324.5
Hydrophobic surface: 523.928	Hydrophilic surface: 74.171

Pharmacophoric Properties
Hydrogen bond donors: 0	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.