MMsINC Database Search


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MMsINC code: MMs01468530

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C20H23NO4/c1-14(2)25-18-11-9-17(10-12-18)20(23)24-13-19(22)21-15(3)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5511 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.73909	SlogP: 3.6035	Reactive groups: 0

Topological Properties
Globularity: 0.0279469	Sterimol/B1: 2.63479	Sterimol/B2: 3.12344	Sterimol/B3: 4.80353
Sterimol/B4: 4.91906	Sterimol/L: 21.6601

Surface and Volume Properties
Accessible surface: 655.4	Positive charged surface: 398.47	Negative charged surface: 256.93	Volume: 342
Hydrophobic surface: 512.283	Hydrophilic surface: 143.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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.