MMsINC Database Search


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MMsINC code: MMs00798696

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(CC=C)c1ccc(cc1)C(=O)n1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C20H17NO4/c1-3-12-25-15-10-8-14(9-11-15)19(22)21-13-17(20(23)24-2)16-6-4-5-7-18(16)21/h3-11,13H,1,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.433 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -4.65234	SlogP: 3.6812	Reactive groups: 0

Topological Properties
Globularity: 0.142823	Sterimol/B1: 2.37859	Sterimol/B2: 4.21493	Sterimol/B3: 5.03484
Sterimol/B4: 9.26696	Sterimol/L: 17.3913

Surface and Volume Properties
Accessible surface: 612.693	Positive charged surface: 348.955	Negative charged surface: 259.343	Volume: 323.625
Hydrophobic surface: 464.135	Hydrophilic surface: 148.558

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.