MMsINC Database Search


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MMsINC code: MMs01393988

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CCC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C20H21NO4/c1-13-3-4-14(2)16(9-13)17(22)6-8-20(23)21-11-15-5-7-18-19(10-15)25-12-24-18/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0321 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.29704	SlogP: 3.57784	Reactive groups: 0

Topological Properties
Globularity: 0.0300901	Sterimol/B1: 2.11631	Sterimol/B2: 3.17985	Sterimol/B3: 4.35569
Sterimol/B4: 7.66711	Sterimol/L: 19.9557

Surface and Volume Properties
Accessible surface: 624.098	Positive charged surface: 413.851	Negative charged surface: 210.248	Volume: 330.375
Hydrophobic surface: 499.186	Hydrophilic surface: 124.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.