MMsINC Database Search


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MMsINC code: MMs00115895

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)C(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C20H17NO3/c1-13-7-9-16(10-8-13)19(22)14(2)24-20(23)18-12-11-15-5-3-4-6-17(15)21-18/h3-12,14H,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.747 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.40845	SlogP: 3.97142	Reactive groups: 0

Topological Properties
Globularity: 0.0313427	Sterimol/B1: 2.55622	Sterimol/B2: 4.3698	Sterimol/B3: 4.61785
Sterimol/B4: 4.89525	Sterimol/L: 19.1535

Surface and Volume Properties
Accessible surface: 595.786	Positive charged surface: 319.563	Negative charged surface: 270.411	Volume: 312.5
Hydrophobic surface: 483.903	Hydrophilic surface: 111.883

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.