MMsINC Database Search


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MMsINC code: MMs00746804

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C(=O)C1CCCc2c1[nH]c1c2cccc1C(OCC)=O)CC

InChI:

InChI=1/C18H21NO4/c1-3-22-17(20)13-9-5-7-11-12-8-6-10-14(18(21)23-4-2)16(12)19-15(11)13/h5,7,9,14,19H,3-4,6,8,10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5848 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.08247	SlogP: 3.32757	Reactive groups: 0

Topological Properties
Globularity: 0.0346067	Sterimol/B1: 3.14239	Sterimol/B2: 3.19262	Sterimol/B3: 3.61268
Sterimol/B4: 8.0187	Sterimol/L: 15.978

Surface and Volume Properties
Accessible surface: 591.846	Positive charged surface: 418.307	Negative charged surface: 167.583	Volume: 306.5
Hydrophobic surface: 476.841	Hydrophilic surface: 115.005

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.