MMsINC Database Search


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MMsINC code: MMs00497978

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C(=O)C1CCCc2c1[nH]c1c2cc(cc1)C(OCC)=O)CC

InChI:

InChI=1/C18H21NO4/c1-3-22-17(20)11-8-9-15-14(10-11)12-6-5-7-13(16(12)19-15)18(21)23-4-2/h8-10,13,19H,3-7H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5461 kcal/mol

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

Topological Properties
Globularity: 0.0241504	Sterimol/B1: 2.83804	Sterimol/B2: 3.13193	Sterimol/B3: 3.44754
Sterimol/B4: 6.46919	Sterimol/L: 19.6006

Surface and Volume Properties
Accessible surface: 595.884	Positive charged surface: 420.185	Negative charged surface: 170.003	Volume: 306.75
Hydrophobic surface: 464.56	Hydrophilic surface: 131.324

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.