MMsINC Database Search


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MMsINC code: MMs01430747

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)C(C(=O)Nc1c(cc(cc1C)C)C)C

InChI:

InChI=1/C20H23NO4/c1-12-9-13(2)18(14(3)10-12)21-19(23)15(4)25-20(24)17-7-5-16(11-22)6-8-17/h5-10,15,22H,11H2,1-4H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.165 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.65613	SlogP: 3.55456	Reactive groups: 0

Topological Properties
Globularity: 0.0470759	Sterimol/B1: 2.52442	Sterimol/B2: 2.85014	Sterimol/B3: 4.34362
Sterimol/B4: 7.23595	Sterimol/L: 18.7583

Surface and Volume Properties
Accessible surface: 634.603	Positive charged surface: 392.45	Negative charged surface: 242.153	Volume: 341.875
Hydrophobic surface: 495.588	Hydrophilic surface: 139.015

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.