MMsINC Database Search


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MMsINC code: MMs02604639

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1c2c(cc(cc2C)C)C(=O)c2cc(C(OCC(C)C)=O)c(nc12)C

InChI:

InChI=1/C20H21NO4/c1-10(2)9-24-20(23)14-8-16-17(22)15-7-11(3)6-12(4)18(15)25-19(16)21-13(14)5/h6-8,10H,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0536 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.12002	SlogP: 4.15636	Reactive groups: 0

Topological Properties
Globularity: 0.017188	Sterimol/B1: 2.32429	Sterimol/B2: 2.94901	Sterimol/B3: 3.05567
Sterimol/B4: 8.96972	Sterimol/L: 17.6724

Surface and Volume Properties
Accessible surface: 611.057	Positive charged surface: 398.437	Negative charged surface: 212.621	Volume: 330.75
Hydrophobic surface: 483.486	Hydrophilic surface: 127.571

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.