MMsINC Database Search


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MMsINC code: MMs02676637

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)N1CCCC1C(O)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H21NO3/c1-23-18(21)20-14-8-13-17(20)19(22,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17,22H,8,13-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.853 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.61958	SlogP: 3.4648	Reactive groups: 0

Topological Properties
Globularity: 0.38918	Sterimol/B1: 2.56392	Sterimol/B2: 3.59065	Sterimol/B3: 6.1434
Sterimol/B4: 7.65554	Sterimol/L: 14.4064

Surface and Volume Properties
Accessible surface: 527.387	Positive charged surface: 360.518	Negative charged surface: 166.869	Volume: 306.125
Hydrophobic surface: 486.223	Hydrophilic surface: 41.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.