MMsINC Database Search


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MMsINC code: MMs00928098

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(CC#C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H21NO4/c1-5-13-27-18-11-12-20-19(14-18)21(22(24)26-6-2)15(3)23(20)16-7-9-17(25-4)10-8-16/h1,7-12,14H,6,13H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.441 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.43439	SlogP: 4.13623	Reactive groups: 0

Topological Properties
Globularity: 0.0552132	Sterimol/B1: 2.18645	Sterimol/B2: 2.83588	Sterimol/B3: 4.73567
Sterimol/B4: 12.487	Sterimol/L: 17.2514

Surface and Volume Properties
Accessible surface: 673.214	Positive charged surface: 399.572	Negative charged surface: 267.889	Volume: 359.75
Hydrophobic surface: 568.631	Hydrophilic surface: 104.583

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.