MMsINC Database Search


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MMsINC code: MMs02604648

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1c2c(cc(cc2)CC)C(=O)c2cc(C(OCCCC)=O)c(nc12)C

InChI:

InChI=1/C20H21NO4/c1-4-6-9-24-20(23)14-11-16-18(22)15-10-13(5-2)7-8-17(15)25-19(16)21-12(14)3/h7-8,10-11H,4-6,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5359 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.78822	SlogP: 4.24599	Reactive groups: 0

Topological Properties
Globularity: 0.0201243	Sterimol/B1: 2.04712	Sterimol/B2: 2.94874	Sterimol/B3: 3.21924
Sterimol/B4: 9.16887	Sterimol/L: 18.721

Surface and Volume Properties
Accessible surface: 629.764	Positive charged surface: 423.761	Negative charged surface: 206.003	Volume: 329.5
Hydrophobic surface: 494.213	Hydrophilic surface: 135.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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.