MMsINC Database Search


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MMsINC code: MMs01407681

Type: Neutral
Formula: C₂₃H₂₇NO₄

SMILES:

O(Cc1cc(ccc1)C)c1ccccc1C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C23H27NO4/c1-17-8-7-9-18(14-17)15-27-21-13-6-5-12-20(21)23(26)28-16-22(25)24-19-10-3-2-4-11-19/h5-9,12-14,19H,2-4,10-11,15-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.168 kcal/mol

Physical Properties
Molecular Weight: 381.472 g/mol	logS: -5.70252	SlogP: 4.44612	Reactive groups: 0

Topological Properties
Globularity: 0.0447439	Sterimol/B1: 2.34162	Sterimol/B2: 2.52479	Sterimol/B3: 6.03021
Sterimol/B4: 10.5371	Sterimol/L: 19.5684

Surface and Volume Properties
Accessible surface: 719.983	Positive charged surface: 483.345	Negative charged surface: 236.638	Volume: 382.625
Hydrophobic surface: 639.563	Hydrophilic surface: 80.42

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.