MMsINC Database Search


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MMsINC code: MMs01430819

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C20H23NO4/c1-15(7-8-16-5-3-2-4-6-16)21-19(23)14-25-20(24)18-11-9-17(13-22)10-12-18/h2-6,9-12,15,22H,7-8,13-14H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3981 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.06855	SlogP: 2.73957	Reactive groups: 0

Topological Properties
Globularity: 0.0469498	Sterimol/B1: 2.20574	Sterimol/B2: 2.57761	Sterimol/B3: 4.90784
Sterimol/B4: 7.41918	Sterimol/L: 21.2048

Surface and Volume Properties
Accessible surface: 660.168	Positive charged surface: 415.245	Negative charged surface: 244.924	Volume: 340.375
Hydrophobic surface: 498.35	Hydrophilic surface: 161.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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.