MMsINC Database Search


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MMsINC code: MMs03039615

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(Cc1ccc(OC)cc1)c1ccc(cc1)C(N)C(OCC)=O

InChI:

InChI=1/C18H21NO4/c1-3-22-18(20)17(19)14-6-10-16(11-7-14)23-12-13-4-8-15(21-2)9-5-13/h4-11,17H,3,12,19H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8627 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.65384	SlogP: 3.199	Reactive groups: 0

Topological Properties
Globularity: 0.0425658	Sterimol/B1: 2.19995	Sterimol/B2: 3.54883	Sterimol/B3: 3.57438
Sterimol/B4: 7.70335	Sterimol/L: 19.2327

Surface and Volume Properties
Accessible surface: 613.217	Positive charged surface: 414.299	Negative charged surface: 198.918	Volume: 311.375
Hydrophobic surface: 487.301	Hydrophilic surface: 125.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.