MMsINC Database Search


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MMsINC code: MMs01467757

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C20H21NO4/c22-18-11-9-15(10-12-18)14-5-7-16(8-6-14)20(24)25-13-19(23)21-17-3-1-2-4-17/h5-12,17,22H,1-4,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4114 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.95953	SlogP: 3.2748	Reactive groups: 0

Topological Properties
Globularity: 0.0161799	Sterimol/B1: 2.97385	Sterimol/B2: 3.30281	Sterimol/B3: 3.7001
Sterimol/B4: 6.15937	Sterimol/L: 21.3796

Surface and Volume Properties
Accessible surface: 629.301	Positive charged surface: 383.766	Negative charged surface: 234.464	Volume: 329.625
Hydrophobic surface: 498.238	Hydrophilic surface: 131.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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.