MMsINC Database Search


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MMsINC code: MMs01470145

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)NC(CCC)C

InChI:

InChI=1/C21H23NO4/c1-3-7-15(2)22-19(23)14-26-21(25)18-12-10-17(11-13-18)20(24)16-8-5-4-6-9-16/h4-6,8-13,15H,3,7,14H2,1-2H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0094 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.3834	SlogP: 3.3792	Reactive groups: 0

Topological Properties
Globularity: 0.0455584	Sterimol/B1: 2.55815	Sterimol/B2: 4.42555	Sterimol/B3: 6.12627
Sterimol/B4: 6.34646	Sterimol/L: 20.4679

Surface and Volume Properties
Accessible surface: 670.912	Positive charged surface: 403.351	Negative charged surface: 267.561	Volume: 350.125
Hydrophobic surface: 515.488	Hydrophilic surface: 155.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.