MMsINC Database Search


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MMsINC code: MMs02631467

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(=O)C(C(Nc1ccccc1)c1ccccc1)C(OC)=O)C

InChI:

InChI=1/C18H19NO4/c1-22-17(20)15(18(21)23-2)16(13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12,15-16,19H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7704 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.52206	SlogP: 2.8975	Reactive groups: 0

Topological Properties
Globularity: 0.181458	Sterimol/B1: 3.39709	Sterimol/B2: 4.87534	Sterimol/B3: 6.04185
Sterimol/B4: 7.04933	Sterimol/L: 14.5335

Surface and Volume Properties
Accessible surface: 569.149	Positive charged surface: 384.849	Negative charged surface: 184.3	Volume: 307.25
Hydrophobic surface: 511.836	Hydrophilic surface: 57.313

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.