MMsINC Database Search


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MMsINC code: MMs01114658

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C(=O)c1cc2c(cc1)C(=O)N(CCCOC)C2=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H21NO5/c1-13-5-7-16(11-14(13)2)27-21(25)15-6-8-17-18(12-15)20(24)22(19(17)23)9-4-10-26-3/h5-8,11-12H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3221 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.34104	SlogP: 3.15514	Reactive groups: 0

Topological Properties
Globularity: 0.0381358	Sterimol/B1: 2.76355	Sterimol/B2: 3.67962	Sterimol/B3: 4.29407
Sterimol/B4: 4.9431	Sterimol/L: 22.0065

Surface and Volume Properties
Accessible surface: 655.727	Positive charged surface: 423.895	Negative charged surface: 231.832	Volume: 350.375
Hydrophobic surface: 538.418	Hydrophilic surface: 117.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.