MMsINC Database Search


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MMsINC code: MMs01328602

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CCCC)c1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C21H25NO4/c1-3-4-14-25-19-12-10-18(11-13-19)21(24)26-15-20(23)22-16(2)17-8-6-5-7-9-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8997 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.12887	SlogP: 3.9952	Reactive groups: 0

Topological Properties
Globularity: 0.0209067	Sterimol/B1: 2.52585	Sterimol/B2: 3.34618	Sterimol/B3: 4.10183
Sterimol/B4: 7.24071	Sterimol/L: 23.0102

Surface and Volume Properties
Accessible surface: 692.561	Positive charged surface: 445.391	Negative charged surface: 247.17	Volume: 359.5
Hydrophobic surface: 566.913	Hydrophilic surface: 125.648

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.