MMsINC Database Search


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MMsINC code: MMs01470278

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)NC1CCCC1

InChI:

InChI=1/C21H21NO4/c23-19(22-18-8-4-5-9-18)14-26-21(25)17-12-10-16(11-13-17)20(24)15-6-2-1-3-7-15/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.771 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.96791	SlogP: 3.1332	Reactive groups: 0

Topological Properties
Globularity: 0.0224525	Sterimol/B1: 2.50425	Sterimol/B2: 3.35103	Sterimol/B3: 3.6033
Sterimol/B4: 8.3517	Sterimol/L: 20.1397

Surface and Volume Properties
Accessible surface: 642.516	Positive charged surface: 395.319	Negative charged surface: 247.196	Volume: 343
Hydrophobic surface: 525.53	Hydrophilic surface: 116.986

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.