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MMsINC code: MMs00256367

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C)c1cc(ccc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21NO5/c1-26-12-11-22-18(15-9-6-10-16(13-15)27-2)17(20(24)21(22)25)19(23)14-7-4-3-5-8-14/h3-10,13,17-18H,11-12H2,1-2H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0525 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -3.95396	SlogP: 2.3886	Reactive groups: 0

Topological Properties
Globularity: 0.196672	Sterimol/B1: 2.32151	Sterimol/B2: 2.8051	Sterimol/B3: 5.13923
Sterimol/B4: 12.4116	Sterimol/L: 13.7505

Surface and Volume Properties
Accessible surface: 631.804	Positive charged surface: 415.474	Negative charged surface: 216.329	Volume: 351
Hydrophobic surface: 530.303	Hydrophilic surface: 101.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00256370
ASINEX-ZINC01754337