MMsINC Database Search


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MMsINC code: MMs00484265

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(O)C)CO

InChI:

InChI=1/C19H21NO4/c1-12(22)18(10-21)20-19(23)24-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18,21-22H,10-11H2,1H3,(H,20,23)/t12-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6999 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.01477	SlogP: 2.2668	Reactive groups: 0

Topological Properties
Globularity: 0.0719861	Sterimol/B1: 2.14219	Sterimol/B2: 3.92548	Sterimol/B3: 5.38177
Sterimol/B4: 7.43239	Sterimol/L: 15.8246

Surface and Volume Properties
Accessible surface: 598.296	Positive charged surface: 382.039	Negative charged surface: 205.813	Volume: 319
Hydrophobic surface: 461.83	Hydrophilic surface: 136.466

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.