MMsINC Database Search


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MMsINC code: MMs02919986

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CC(=O)NC(COC)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H21NO3/c1-14(12-21-2)19-18(20)13-22-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7775 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.50406	SlogP: 2.8835	Reactive groups: 0

Topological Properties
Globularity: 0.0151442	Sterimol/B1: 2.18061	Sterimol/B2: 3.14881	Sterimol/B3: 4.30682
Sterimol/B4: 5.85688	Sterimol/L: 19.8419

Surface and Volume Properties
Accessible surface: 599.929	Positive charged surface: 389.823	Negative charged surface: 198.181	Volume: 304
Hydrophobic surface: 526.825	Hydrophilic surface: 73.104

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.