MMsINC Database Search


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MMsINC code: MMs00584955

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1ccccc1

InChI:

InChI=1/C20H21NO4/c1-3-24-20(23)19-14(2)21(18-10-9-15(22)13-17(18)19)11-12-25-16-7-5-4-6-8-16/h4-10,13,22H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2116 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.07389	SlogP: 4.17742	Reactive groups: 0

Topological Properties
Globularity: 0.126376	Sterimol/B1: 2.15705	Sterimol/B2: 2.92068	Sterimol/B3: 5.75412
Sterimol/B4: 9.60911	Sterimol/L: 16.5985

Surface and Volume Properties
Accessible surface: 630.939	Positive charged surface: 380.993	Negative charged surface: 244.246	Volume: 333.5
Hydrophobic surface: 513.381	Hydrophilic surface: 117.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.