MMsINC Database Search


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MMsINC code: MMs02120797

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

Oc1ccc(cc1)CC(N1Cc2c(cccc2)C1=O)C(OC)=O

InChI:

InChI=1/C18H17NO4/c1-23-18(22)16(10-12-6-8-14(20)9-7-12)19-11-13-4-2-3-5-15(13)17(19)21/h2-9,16,20H,10-11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0932 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.42301	SlogP: 2.39867	Reactive groups: 0

Topological Properties
Globularity: 0.159807	Sterimol/B1: 2.14148	Sterimol/B2: 3.75063	Sterimol/B3: 3.76995
Sterimol/B4: 10.7792	Sterimol/L: 13.777

Surface and Volume Properties
Accessible surface: 542.611	Positive charged surface: 349.625	Negative charged surface: 192.987	Volume: 294.625
Hydrophobic surface: 436.798	Hydrophilic surface: 105.813

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.