MMsINC Database Search


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MMsINC code: MMs01506488

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)NC(CC)C

InChI:

InChI=1/C20H23NO4/c1-3-15(2)21-18(22)14-25-19(23)20(24,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,24H,3,14H2,1-2H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.885 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.36073	SlogP: 2.6919	Reactive groups: 0

Topological Properties
Globularity: 0.0818387	Sterimol/B1: 3.20393	Sterimol/B2: 3.6679	Sterimol/B3: 4.12391
Sterimol/B4: 8.28024	Sterimol/L: 16.2025

Surface and Volume Properties
Accessible surface: 635.875	Positive charged surface: 387.655	Negative charged surface: 248.219	Volume: 339
Hydrophobic surface: 505.966	Hydrophilic surface: 129.909

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.