MMsINC Database Search


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MMsINC code: MMs00360781

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(Cc1ccccc1)C3=O

InChI:

InChI=1/C21H17NO3/c23-16-10-15-13-8-4-5-9-14(13)17(16)19-18(15)20(24)22(21(19)25)11-12-6-2-1-3-7-12/h1-9,15,17-19H,10-11H2/t15-,17-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6783 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -3.5986	SlogP: 2.908	Reactive groups: 0

Topological Properties
Globularity: 0.310565	Sterimol/B1: 3.82951	Sterimol/B2: 3.92087	Sterimol/B3: 4.11459
Sterimol/B4: 5.36955	Sterimol/L: 12.5239

Surface and Volume Properties
Accessible surface: 484.563	Positive charged surface: 307.64	Negative charged surface: 176.924	Volume: 308.25
Hydrophobic surface: 374.391	Hydrophilic surface: 110.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.