MMsINC Database Search


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MMsINC code: MMs01601913

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)COC)C(C(=O)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C21H21NO4/c1-13-19(17-6-4-5-7-18(17)22-13)20(23)14(2)26-21(24)16-10-8-15(9-11-16)12-25-3/h4-11,14,22H,12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9871 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.91256	SlogP: 4.31732	Reactive groups: 0

Topological Properties
Globularity: 0.0395268	Sterimol/B1: 2.31606	Sterimol/B2: 3.01064	Sterimol/B3: 4.41214
Sterimol/B4: 7.8004	Sterimol/L: 20.3772

Surface and Volume Properties
Accessible surface: 643.903	Positive charged surface: 391.666	Negative charged surface: 248.467	Volume: 345.75
Hydrophobic surface: 527.599	Hydrophilic surface: 116.304

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.