MMsINC Database Search


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MMsINC code: MMs01962422

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)CN1CCC(CC1)C(OC)=O

InChI:

InChI=1/C21H21NO4/c1-25-21(24)15-8-10-22(11-9-15)13-16-12-19(23)26-18-7-6-14-4-2-3-5-17(14)20(16)18/h2-7,12,15H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.898 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.27339	SlogP: 3.0272	Reactive groups: 0

Topological Properties
Globularity: 0.19395	Sterimol/B1: 2.69295	Sterimol/B2: 5.31229	Sterimol/B3: 5.86678
Sterimol/B4: 7.07214	Sterimol/L: 14.7008

Surface and Volume Properties
Accessible surface: 584.67	Positive charged surface: 393.536	Negative charged surface: 184.202	Volume: 333.75
Hydrophobic surface: 479.04	Hydrophilic surface: 105.63

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

MMs01962423
IBS-ZINC06662055